(2S,3R,3aR,6S,7S,7aR)-7-[(Z)-4-carboxy-3-methylbut-3-enyl]-3-hydroxy-3,3a,6,7-tetramethyl-1,2,4,5,6,7a-hexahydroindene-2-carboxylic acid

C20H32O5 — CID 95789873

IUPAC(2S,3R,3aR,6S,7S,7aR)-7-[(Z)-4-carboxy-3-methylbut-3-enyl]-3-hydroxy-3,3a,6,7-tetramethyl-1,2,4,5,6,7a-hexahydroindene-2-carboxylic acid
SMILESC/C(=C/C(=O)O)CC[C@]1(C)[C@H]2C[C@H](C(=O)O)[C@@](C)(O)[C@]2(C)CC[C@@H]1C
InChIInChI=1S/C20H32O5/c1-12(10-16(21)22)6-8-18(3)13(2)7-9-19(4)15(18)11-14(17(23)24)20(19,5)25/h10,13-15,25H,6-9,11H2,1-5H3,(H,21,22)(H,23,24)/b12-10-/t13-,14+,15+,18-,19+,20+/m0/s1
InChIKeyAYRBKDVFDHNFQF-OEKWXJIXSA-N
MW352.47 g/mol
LogP3.71
Rot. Bonds5

About (2S,3R,3aR,6S,7S,7aR)-7-[(Z)-4-carboxy-3-methylbut-3-enyl]-3-hydroxy-3,3a,6,7-tetramethyl-1,2,4,5,6,7a-hexahydroindene-2-carboxylic acid

(2S,3R,3aR,6S,7S,7aR)-7-[(Z)-4-carboxy-3-methylbut-3-enyl]-3-hydroxy-3,3a,6,7-tetramethyl-1,2,4,5,6,7a-hexahydroindene-2-carboxylic acid (PubChem CID 95789873) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is (2S,3R,3aR,6S,7S,7aR)-7-[(Z)-4-carboxy-3-methylbut-3-enyl]-3-hydroxy-3,3a,6,7-tetramethyl-1,2,4,5,6,7a-hexahydroindene-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,3aR,6S,7S,7aR)-7-[(Z)-4-carboxy-3-methylbut-3-enyl]-3-hydroxy-3,3a,6,7-tetramethyl-1,2,4,5,6,7a-hexahydroindene-2-carboxylic acid
PubChem CID95789873
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name(2S,3R,3aR,6S,7S,7aR)-7-[(Z)-4-carboxy-3-methylbut-3-enyl]-3-hydroxy-3,3a,6,7-tetramethyl-1,2,4,5,6,7a-hexahydroindene-2-carboxylic acid
SMILESC/C(=C/C(=O)O)CC[C@]1(C)[C@H]2C[C@H](C(=O)O)[C@@](C)(O)[C@]2(C)CC[C@@H]1C
InChIInChI=1S/C20H32O5/c1-12(10-16(21)22)6-8-18(3)13(2)7-9-19(4)15(18)11-14(17(23)24)20(19,5)25/h10,13-15,25H,6-9,11H2,1-5H3,(H,21,22)(H,23,24)/b12-10-/t13-,14+,15+,18-,19+,20+/m0/s1
InChIKeyAYRBKDVFDHNFQF-OEKWXJIXSA-N
XLogP3.71
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-5-(5-hydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-3-methylpent-2-enoic acid
CID 14193914
5-[(E)-4-carboxy-3-methylbut-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 5371420
[(2R)-2,3-dihydroxypropyl] (E)-5-[(1R,2S,4aS,5R,8aS)-5-(chloromethyl)-5-hydroxy-1,2,4a-trimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate
CID 102456419
5-(4,5,7a,7b-tetramethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-4-yl)-3-methylpent-2-enal
CID 163083769
(Z)-5-[(1S,2R,4R,4aR,8aR)-1,2,4a,5-tetramethyl-4-[(E)-2-methylbut-2-enoyl]oxy-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
CID 102580794
(E)-2-[2-[(1S,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-enedioic acid
CID 38355689
(E)-5-[(1R,2S,4aS,8aS)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol
CID 38357780
[(E)-5-[(1S,2R,4aR,5R,6R,7R,8aR)-5-acetyloxy-6,7-dihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate
CID 162923222
ethyl (E)-5-[(1'S,2'R,4'aS,5'S,8'aS)-1',2',4'a,5'-tetramethylspiro[1,3-dioxolane-2,7'-3,4,5,6,8,8a-hexahydro-2H-naphthalene]-1'-yl]-3-methylpent-2-enoate
CID 10971238
ethyl (E)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate
CID 11131790
(E)-5-(4,5-dimethyl-7a-prop-1-en-2-yl-2,3,3a,5,6,7-hexahydro-1H-inden-4-yl)-3-methylpent-2-en-1-ol
CID 5375222
methyl (3R)-5-[(1S,2R,4aR,5R,6S,7R,8aR)-5,6,7-trihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate
CID 10022084

Frequently Asked Questions

What is the IUPAC name of (2S,3R,3aR,6S,7S,7aR)-7-[(Z)-4-carboxy-3-methylbut-3-enyl]-3-hydroxy-3,3a,6,7-tetramethyl-1,2,4,5,6,7a-hexahydroindene-2-carboxylic acid?
The IUPAC name of (2S,3R,3aR,6S,7S,7aR)-7-[(Z)-4-carboxy-3-methylbut-3-enyl]-3-hydroxy-3,3a,6,7-tetramethyl-1,2,4,5,6,7a-hexahydroindene-2-carboxylic acid (CID 95789873) is (2S,3R,3aR,6S,7S,7aR)-7-[(Z)-4-carboxy-3-methylbut-3-enyl]-3-hydroxy-3,3a,6,7-tetramethyl-1,2,4,5,6,7a-hexahydroindene-2-carboxylic acid.
What is the SMILES notation for (2S,3R,3aR,6S,7S,7aR)-7-[(Z)-4-carboxy-3-methylbut-3-enyl]-3-hydroxy-3,3a,6,7-tetramethyl-1,2,4,5,6,7a-hexahydroindene-2-carboxylic acid?
The canonical SMILES for (2S,3R,3aR,6S,7S,7aR)-7-[(Z)-4-carboxy-3-methylbut-3-enyl]-3-hydroxy-3,3a,6,7-tetramethyl-1,2,4,5,6,7a-hexahydroindene-2-carboxylic acid is C/C(=C/C(=O)O)CC[C@]1(C)[C@H]2C[C@H](C(=O)O)[C@@](C)(O)[C@]2(C)CC[C@@H]1C.
What is the InChIKey of (2S,3R,3aR,6S,7S,7aR)-7-[(Z)-4-carboxy-3-methylbut-3-enyl]-3-hydroxy-3,3a,6,7-tetramethyl-1,2,4,5,6,7a-hexahydroindene-2-carboxylic acid?
The InChIKey is AYRBKDVFDHNFQF-OEKWXJIXSA-N. The full InChI is InChI=1S/C20H32O5/c1-12(10-16(21)22)6-8-18(3)13(2)7-9-19(4)15(18)11-14(17(23)24)20(19,5)25/h10,13-15,25H,6-9,11H2,1-5H3,(H,21,22)(H,23,24)/b12-10-/t13-,14+,15+,18-,19+,20+/m0/s1.
What are the key properties of (2S,3R,3aR,6S,7S,7aR)-7-[(Z)-4-carboxy-3-methylbut-3-enyl]-3-hydroxy-3,3a,6,7-tetramethyl-1,2,4,5,6,7a-hexahydroindene-2-carboxylic acid?
(2S,3R,3aR,6S,7S,7aR)-7-[(Z)-4-carboxy-3-methylbut-3-enyl]-3-hydroxy-3,3a,6,7-tetramethyl-1,2,4,5,6,7a-hexahydroindene-2-carboxylic acid has a molecular weight of 352.47 g/mol, XLogP of 3.71, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,3aR,6S,7S,7aR)-7-[(Z)-4-carboxy-3-methylbut-3-enyl]-3-hydroxy-3,3a,6,7-tetramethyl-1,2,4,5,6,7a-hexahydroindene-2-carboxylic acid is sourced from PubChem (CID 95789873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).