(1R,2S)-1-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]propane-1,2,3-tricarboxylic acid

C21H32O7 — CID 139588628

IUPAC(1R,2S)-1-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]propane-1,2,3-tricarboxylic acid
SMILESCC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CO[C@@H](C(=O)O)[C@H](CC(=O)O)C(=O)O
InChIInChI=1S/C21H32O7/c1-12-6-7-15-20(2,3)8-5-9-21(15,4)14(12)11-28-17(19(26)27)13(18(24)25)10-16(22)23/h6,13-15,17H,5,7-11H2,1-4H3,(H,22,23)(H,24,25)(H,26,27)/t13-,14-,15-,17+,21+/m0/s1
InChIKeyPGTQRMPLONEWBV-YIBSWQHHSA-N
MW396.48 g/mol
LogP3.43
Rot. Bonds8

About (1R,2S)-1-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]propane-1,2,3-tricarboxylic acid

(1R,2S)-1-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]propane-1,2,3-tricarboxylic acid (PubChem CID 139588628) has the molecular formula C21H32O7 and a molecular weight of 396.48 g/mol. Its IUPAC name is (1R,2S)-1-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]propane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name(1R,2S)-1-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]propane-1,2,3-tricarboxylic acid
PubChem CID139588628
Molecular FormulaC21H32O7
Molecular Weight396.48 g/mol
Exact Mass396.21
IUPAC Name(1R,2S)-1-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]propane-1,2,3-tricarboxylic acid
SMILESCC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CO[C@@H](C(=O)O)[C@H](CC(=O)O)C(=O)O
InChIInChI=1S/C21H32O7/c1-12-6-7-15-20(2,3)8-5-9-21(15,4)14(12)11-28-17(19(26)27)13(18(24)25)10-16(22)23/h6,13-15,17H,5,7-11H2,1-4H3,(H,22,23)(H,24,25)(H,26,27)/t13-,14-,15-,17+,21+/m0/s1
InChIKeyPGTQRMPLONEWBV-YIBSWQHHSA-N
XLogP3.43
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
CID 90280606
[(1S,4aR,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol
CID 7478989
9-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]nonanoic acid
CID 102413382
(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
methyl (3S)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate
CID 14264209
[(1S,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl octadecanoate
CID 156580408
3-[(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methoxy]-5-methylphenol
CID 123845529
2-[2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]acetic acid
CID 162886949
ethyl (1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
CID 101159544
5-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-1-en-3-ol
CID 15923775
8-[(1R,4aR,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-6-methyloct-5-en-2-one
CID 7075679
(Z)-8-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-6-methyloct-5-en-2-one
CID 91659268

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]propane-1,2,3-tricarboxylic acid?
The IUPAC name of (1R,2S)-1-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]propane-1,2,3-tricarboxylic acid (CID 139588628) is (1R,2S)-1-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]propane-1,2,3-tricarboxylic acid.
What is the SMILES notation for (1R,2S)-1-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]propane-1,2,3-tricarboxylic acid?
The canonical SMILES for (1R,2S)-1-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]propane-1,2,3-tricarboxylic acid is CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CO[C@@H](C(=O)O)[C@H](CC(=O)O)C(=O)O.
What is the InChIKey of (1R,2S)-1-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]propane-1,2,3-tricarboxylic acid?
The InChIKey is PGTQRMPLONEWBV-YIBSWQHHSA-N. The full InChI is InChI=1S/C21H32O7/c1-12-6-7-15-20(2,3)8-5-9-21(15,4)14(12)11-28-17(19(26)27)13(18(24)25)10-16(22)23/h6,13-15,17H,5,7-11H2,1-4H3,(H,22,23)(H,24,25)(H,26,27)/t13-,14-,15-,17+,21+/m0/s1.
What are the key properties of (1R,2S)-1-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]propane-1,2,3-tricarboxylic acid?
(1R,2S)-1-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]propane-1,2,3-tricarboxylic acid has a molecular weight of 396.48 g/mol, XLogP of 3.43, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]propane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 139588628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).