2-[(1S,2S,4aR,8R,8aS)-1,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid

C15H24O4 — CID 14137520

IUPAC2-[(1S,2S,4aR,8R,8aS)-1,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@@H]1CC[C@@]2(C)CCC[C@@](C)(O)[C@@H]2[C@H]1O
InChIInChI=1S/C15H24O4/c1-9(13(17)18)10-5-8-14(2)6-4-7-15(3,19)12(14)11(10)16/h10-12,16,19H,1,4-8H2,2-3H3,(H,17,18)/t10-,11-,12+,14+,15+/m0/s1
InChIKeyHNUWMSRPWULZEZ-CWFCOSEVSA-N
MW268.35 g/mol
LogP1.96
Rot. Bonds2

About 2-[(1S,2S,4aR,8R,8aS)-1,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid

2-[(1S,2S,4aR,8R,8aS)-1,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid (PubChem CID 14137520) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is 2-[(1S,2S,4aR,8R,8aS)-1,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(1S,2S,4aR,8R,8aS)-1,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
PubChem CID14137520
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name2-[(1S,2S,4aR,8R,8aS)-1,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@@H]1CC[C@@]2(C)CCC[C@@](C)(O)[C@@H]2[C@H]1O
InChIInChI=1S/C15H24O4/c1-9(13(17)18)10-5-8-14(2)6-4-7-15(3,19)12(14)11(10)16/h10-12,16,19H,1,4-8H2,2-3H3,(H,17,18)/t10-,11-,12+,14+,15+/m0/s1
InChIKeyHNUWMSRPWULZEZ-CWFCOSEVSA-N
XLogP1.96
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 51.96
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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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,4aR,8R,8aS)-1,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid?
The IUPAC name of 2-[(1S,2S,4aR,8R,8aS)-1,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid (CID 14137520) is 2-[(1S,2S,4aR,8R,8aS)-1,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[(1S,2S,4aR,8R,8aS)-1,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid?
The canonical SMILES for 2-[(1S,2S,4aR,8R,8aS)-1,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid is C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CCC[C@@](C)(O)[C@@H]2[C@H]1O.
What is the InChIKey of 2-[(1S,2S,4aR,8R,8aS)-1,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid?
The InChIKey is HNUWMSRPWULZEZ-CWFCOSEVSA-N. The full InChI is InChI=1S/C15H24O4/c1-9(13(17)18)10-5-8-14(2)6-4-7-15(3,19)12(14)11(10)16/h10-12,16,19H,1,4-8H2,2-3H3,(H,17,18)/t10-,11-,12+,14+,15+/m0/s1.
What are the key properties of 2-[(1S,2S,4aR,8R,8aS)-1,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid?
2-[(1S,2S,4aR,8R,8aS)-1,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid has a molecular weight of 268.35 g/mol, XLogP of 1.96, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,4aR,8R,8aS)-1,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 14137520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).