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

C15H22O4 — CID 10849383

IUPAC2-[(2R,4S,4aR,5R,8S)-4,5-dihydroxy-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@H]1C=C2[C@@H](C)CC[C@@H](O)[C@]2(C)[C@@H](O)C1
InChIInChI=1S/C15H22O4/c1-8-4-5-12(16)15(3)11(8)6-10(7-13(15)17)9(2)14(18)19/h6,8,10,12-13,16-17H,2,4-5,7H2,1,3H3,(H,18,19)/t8-,10-,12+,13-,15+/m0/s1
InChIKeyFLFLTGYDHAHKPY-UHVKOZFHSA-N
MW266.34 g/mol
LogP1.73
Rot. Bonds2

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

2-[(2R,4S,4aR,5R,8S)-4,5-dihydroxy-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]prop-2-enoic acid (PubChem CID 10849383) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-[(2R,4S,4aR,5R,8S)-4,5-dihydroxy-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(2R,4S,4aR,5R,8S)-4,5-dihydroxy-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]prop-2-enoic acid
PubChem CID10849383
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name2-[(2R,4S,4aR,5R,8S)-4,5-dihydroxy-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@H]1C=C2[C@@H](C)CC[C@@H](O)[C@]2(C)[C@@H](O)C1
InChIInChI=1S/C15H22O4/c1-8-4-5-12(16)15(3)11(8)6-10(7-13(15)17)9(2)14(18)19/h6,8,10,12-13,16-17H,2,4-5,7H2,1,3H3,(H,18,19)/t8-,10-,12+,13-,15+/m0/s1
InChIKeyFLFLTGYDHAHKPY-UHVKOZFHSA-N
XLogP1.73
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 ≤ 51.73
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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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S,4aR,5R,8S)-4,5-dihydroxy-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]prop-2-enoic acid?
The IUPAC name of 2-[(2R,4S,4aR,5R,8S)-4,5-dihydroxy-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]prop-2-enoic acid (CID 10849383) is 2-[(2R,4S,4aR,5R,8S)-4,5-dihydroxy-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[(2R,4S,4aR,5R,8S)-4,5-dihydroxy-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]prop-2-enoic acid?
The canonical SMILES for 2-[(2R,4S,4aR,5R,8S)-4,5-dihydroxy-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]prop-2-enoic acid is C=C(C(=O)O)[C@H]1C=C2[C@@H](C)CC[C@@H](O)[C@]2(C)[C@@H](O)C1.
What is the InChIKey of 2-[(2R,4S,4aR,5R,8S)-4,5-dihydroxy-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]prop-2-enoic acid?
The InChIKey is FLFLTGYDHAHKPY-UHVKOZFHSA-N. The full InChI is InChI=1S/C15H22O4/c1-8-4-5-12(16)15(3)11(8)6-10(7-13(15)17)9(2)14(18)19/h6,8,10,12-13,16-17H,2,4-5,7H2,1,3H3,(H,18,19)/t8-,10-,12+,13-,15+/m0/s1.
What are the key properties of 2-[(2R,4S,4aR,5R,8S)-4,5-dihydroxy-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]prop-2-enoic acid?
2-[(2R,4S,4aR,5R,8S)-4,5-dihydroxy-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]prop-2-enoic acid has a molecular weight of 266.34 g/mol, XLogP of 1.73, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S,4aR,5R,8S)-4,5-dihydroxy-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 10849383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).