(2R,3S)-2-[[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-3-methoxycarbonylpentanedioic acid

C22H34O7 — CID 10971617

IUPAC(2R,3S)-2-[[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-3-methoxycarbonylpentanedioic acid
SMILESC=C1CCC2C(C)(C)CCC[C@]2(C)[C@H]1CO[C@@H](C(=O)O)[C@H](CC(=O)O)C(=O)OC
InChIInChI=1S/C22H34O7/c1-13-7-8-16-21(2,3)9-6-10-22(16,4)15(13)12-29-18(19(25)26)14(11-17(23)24)20(27)28-5/h14-16,18H,1,6-12H2,2-5H3,(H,23,24)(H,25,26)/t14-,15-,16?,18+,22+/m0/s1
InChIKeyIYZRYEITHZQKJK-BWTOCPFASA-N
MW410.51 g/mol
LogP3.52
Rot. Bonds8

About (2R,3S)-2-[[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-3-methoxycarbonylpentanedioic acid

(2R,3S)-2-[[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-3-methoxycarbonylpentanedioic acid (PubChem CID 10971617) has the molecular formula C22H34O7 and a molecular weight of 410.51 g/mol. Its IUPAC name is (2R,3S)-2-[[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-3-methoxycarbonylpentanedioic acid.

Molecular Properties

Compound Name(2R,3S)-2-[[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-3-methoxycarbonylpentanedioic acid
PubChem CID10971617
Molecular FormulaC22H34O7
Molecular Weight410.51 g/mol
Exact Mass410.23
IUPAC Name(2R,3S)-2-[[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-3-methoxycarbonylpentanedioic acid
SMILESC=C1CCC2C(C)(C)CCC[C@]2(C)[C@H]1CO[C@@H](C(=O)O)[C@H](CC(=O)O)C(=O)OC
InChIInChI=1S/C22H34O7/c1-13-7-8-16-21(2,3)9-6-10-22(16,4)15(13)12-29-18(19(25)26)14(11-17(23)24)20(27)28-5/h14-16,18H,1,6-12H2,2-5H3,(H,23,24)(H,25,26)/t14-,15-,16?,18+,22+/m0/s1
InChIKeyIYZRYEITHZQKJK-BWTOCPFASA-N
XLogP3.52
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R,3S)-2-[[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-3-methoxycarbonylpentanedioic acid with MolForge

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Related Compounds

4-[[5-[[3-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methoxy]-2-(carboxymethyl)-4-methoxy-4-oxobutanoyl]oxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-methoxy-3-methoxycarbonyl-5-oxopentanoic acid
CID 85105949
(3S,4S)-4-[[(1S,4aS,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-methoxy-3-methoxycarbonyl-5-oxopentanoic acid
CID 163011579
2-[1-[[5-[3-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methoxy]-2-(carboxymethyl)-4-methoxy-4-oxobutanoyl]oxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-3-methoxy-3-oxopropyl]butanedioic acid
CID 163011279
2-[1-[[5-[[2-(carboxymethyl)-3-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-4-methoxy-4-oxobutanoyl]oxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-methoxy-2-oxoethyl]butanedioic acid
CID 163040116
4-[[5-[(3-carboxy-4-methoxy-2-methyl-4-oxobutanoyl)oxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-[[5-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3-methoxycarbonyl-5-oxopentanoic acid
CID 163038183
3-[[5-[(1,5-dimethoxy-3-methoxycarbonyl-1,5-dioxopentan-2-yl)oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxycarbonyl]-4-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-methoxy-5-oxopentanoic acid
CID 163132538
(4R)-3-[[(1R,4aS,5S,8aR)-5-[[(2R)-4-[[(1R,4aS,5S,8aR)-5-[[(2R)-3-carboxy-1,5-dimethoxy-1,5-dioxopentan-2-yl]oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3-(carboxymethyl)-1-methoxy-1,4-dioxobutan-2-yl]oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxycarbonyl]-4-[[(1S,4aR,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-methoxy-5-oxopentanoic acid
CID 163127007
(3S,4R)-3-[[(1R,4aS,5S,8aR)-5-[[(2R,3S)-3-(carboxymethyl)-1-methoxy-1,4-dioxo-4-propan-2-yloxybutan-2-yl]oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxycarbonyl]-4-[[(1S,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-methoxy-5-oxopentanoic acid
CID 170988466
2-[2-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]butanedioic acid
CID 163046740
2-[2-butoxy-1-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-oxoethyl]butanedioic acid
CID 163070037
5-butoxy-3-butoxycarbonyl-2-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-oxopentanoic acid
CID 163017270
2-[(1S,4aS,4bS,8aR,10aR)-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]acetic acid
CID 124858042

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-3-methoxycarbonylpentanedioic acid?
The IUPAC name of (2R,3S)-2-[[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-3-methoxycarbonylpentanedioic acid (CID 10971617) is (2R,3S)-2-[[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-3-methoxycarbonylpentanedioic acid.
What is the SMILES notation for (2R,3S)-2-[[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-3-methoxycarbonylpentanedioic acid?
The canonical SMILES for (2R,3S)-2-[[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-3-methoxycarbonylpentanedioic acid is C=C1CCC2C(C)(C)CCC[C@]2(C)[C@H]1CO[C@@H](C(=O)O)[C@H](CC(=O)O)C(=O)OC.
What is the InChIKey of (2R,3S)-2-[[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-3-methoxycarbonylpentanedioic acid?
The InChIKey is IYZRYEITHZQKJK-BWTOCPFASA-N. The full InChI is InChI=1S/C22H34O7/c1-13-7-8-16-21(2,3)9-6-10-22(16,4)15(13)12-29-18(19(25)26)14(11-17(23)24)20(27)28-5/h14-16,18H,1,6-12H2,2-5H3,(H,23,24)(H,25,26)/t14-,15-,16?,18+,22+/m0/s1.
What are the key properties of (2R,3S)-2-[[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-3-methoxycarbonylpentanedioic acid?
(2R,3S)-2-[[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-3-methoxycarbonylpentanedioic acid has a molecular weight of 410.51 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-3-methoxycarbonylpentanedioic acid is sourced from PubChem (CID 10971617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).