2-[(2R,4aS,7S,8aR)-7,8a-dihydroxy-4a-methyl-8-methylidene-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid

C15H22O4 — CID 102065497

IUPAC2-[(2R,4aS,7S,8aR)-7,8a-dihydroxy-4a-methyl-8-methylidene-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@@H]1CC[C@@]2(C)CC[C@H](O)C(=C)[C@@]2(O)C1
InChIInChI=1S/C15H22O4/c1-9(13(17)18)11-4-6-14(3)7-5-12(16)10(2)15(14,19)8-11/h11-12,16,19H,1-2,4-8H2,3H3,(H,17,18)/t11-,12+,14+,15+/m1/s1
InChIKeyFCBNTAJEZHMKMS-DHMWGJHJSA-N
MW266.34 g/mol
LogP1.88
Rot. Bonds2

About 2-[(2R,4aS,7S,8aR)-7,8a-dihydroxy-4a-methyl-8-methylidene-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid

2-[(2R,4aS,7S,8aR)-7,8a-dihydroxy-4a-methyl-8-methylidene-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid (PubChem CID 102065497) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-[(2R,4aS,7S,8aR)-7,8a-dihydroxy-4a-methyl-8-methylidene-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(2R,4aS,7S,8aR)-7,8a-dihydroxy-4a-methyl-8-methylidene-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
PubChem CID102065497
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name2-[(2R,4aS,7S,8aR)-7,8a-dihydroxy-4a-methyl-8-methylidene-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@@H]1CC[C@@]2(C)CC[C@H](O)C(=C)[C@@]2(O)C1
InChIInChI=1S/C15H22O4/c1-9(13(17)18)11-4-6-14(3)7-5-12(16)10(2)15(14,19)8-11/h11-12,16,19H,1-2,4-8H2,3H3,(H,17,18)/t11-,12+,14+,15+/m1/s1
InChIKeyFCBNTAJEZHMKMS-DHMWGJHJSA-N
XLogP1.88
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 496073
Ilicic Acid
CID 11876195
(3aR,4aS,6R,8S,8aR,9aR)-Decahydro-6,8-dihydroxy-8a-methyl-3,5-bis(methylene)naphtho[2,3-b]furan-2(3H)-one
CID 21593565
2-(7-Hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoic acid
CID 14191232
Aquilarabietic Acid A
CID 71578076
2-Naphthaleneacetic acid, decahydro-1-hydroxy-4a-methyl-alpha,8-bis(methylene)-, (1S-(1alpha,2beta,4abeta,8aalpha))-
CID 38357975
2-[(2R,4aR,8S,8aR)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
CID 6452036
Viscic acid
CID 23815386
2-[4a-Methyl-8-methylidene-4-(3-methylpentanoyloxy)-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
CID 51136452
Ncgc00385639-01_C16H24O7_
CID 56776380
2-(7,8-Dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoic acid
CID 57509456
2-[(2R,4S,4aR,8aR)-4-acetyloxy-8a-hydroxy-4a-methyl-8-methylidene-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
CID 162854248

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4aS,7S,8aR)-7,8a-dihydroxy-4a-methyl-8-methylidene-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid?
The IUPAC name of 2-[(2R,4aS,7S,8aR)-7,8a-dihydroxy-4a-methyl-8-methylidene-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid (CID 102065497) is 2-[(2R,4aS,7S,8aR)-7,8a-dihydroxy-4a-methyl-8-methylidene-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[(2R,4aS,7S,8aR)-7,8a-dihydroxy-4a-methyl-8-methylidene-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid?
The canonical SMILES for 2-[(2R,4aS,7S,8aR)-7,8a-dihydroxy-4a-methyl-8-methylidene-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid is C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CC[C@H](O)C(=C)[C@@]2(O)C1.
What is the InChIKey of 2-[(2R,4aS,7S,8aR)-7,8a-dihydroxy-4a-methyl-8-methylidene-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid?
The InChIKey is FCBNTAJEZHMKMS-DHMWGJHJSA-N. The full InChI is InChI=1S/C15H22O4/c1-9(13(17)18)11-4-6-14(3)7-5-12(16)10(2)15(14,19)8-11/h11-12,16,19H,1-2,4-8H2,3H3,(H,17,18)/t11-,12+,14+,15+/m1/s1.
What are the key properties of 2-[(2R,4aS,7S,8aR)-7,8a-dihydroxy-4a-methyl-8-methylidene-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid?
2-[(2R,4aS,7S,8aR)-7,8a-dihydroxy-4a-methyl-8-methylidene-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid has a molecular weight of 266.34 g/mol, XLogP of 1.88, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4aS,7S,8aR)-7,8a-dihydroxy-4a-methyl-8-methylidene-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 102065497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).