(2R,3S,4aR,5S,7R)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2,7-diol

C15H24O2 — CID 155550623

IUPAC(2R,3S,4aR,5S,7R)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2,7-diol
SMILESC=C(C)[C@@H]1C[C@@]2(C)C(=C[C@H](O)C[C@@H]2C)C[C@H]1O
InChIInChI=1S/C15H24O2/c1-9(2)13-8-15(4)10(3)5-12(16)6-11(15)7-14(13)17/h6,10,12-14,16-17H,1,5,7-8H2,2-4H3/t10-,12+,13-,14+,15+/m0/s1
InChIKeyNBVTWEMNLZWDCW-XFZHLKPQSA-N
MW236.35 g/mol
LogP2.67
Rot. Bonds1

About (2R,3S,4aR,5S,7R)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2,7-diol

(2R,3S,4aR,5S,7R)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2,7-diol (PubChem CID 155550623) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (2R,3S,4aR,5S,7R)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2,7-diol.

Molecular Properties

Compound Name(2R,3S,4aR,5S,7R)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2,7-diol
PubChem CID155550623
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(2R,3S,4aR,5S,7R)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2,7-diol
SMILESC=C(C)[C@@H]1C[C@@]2(C)C(=C[C@H](O)C[C@@H]2C)C[C@H]1O
InChIInChI=1S/C15H24O2/c1-9(2)13-8-15(4)10(3)5-12(16)6-11(15)7-14(13)17/h6,10,12-14,16-17H,1,5,7-8H2,2-4H3/t10-,12+,13-,14+,15+/m0/s1
InChIKeyNBVTWEMNLZWDCW-XFZHLKPQSA-N
XLogP2.67
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4aR,5S,7R)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2,7-diol?
The IUPAC name of (2R,3S,4aR,5S,7R)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2,7-diol (CID 155550623) is (2R,3S,4aR,5S,7R)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2,7-diol.
What is the SMILES notation for (2R,3S,4aR,5S,7R)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2,7-diol?
The canonical SMILES for (2R,3S,4aR,5S,7R)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2,7-diol is C=C(C)[C@@H]1C[C@@]2(C)C(=C[C@H](O)C[C@@H]2C)C[C@H]1O.
What is the InChIKey of (2R,3S,4aR,5S,7R)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2,7-diol?
The InChIKey is NBVTWEMNLZWDCW-XFZHLKPQSA-N. The full InChI is InChI=1S/C15H24O2/c1-9(2)13-8-15(4)10(3)5-12(16)6-11(15)7-14(13)17/h6,10,12-14,16-17H,1,5,7-8H2,2-4H3/t10-,12+,13-,14+,15+/m0/s1.
What are the key properties of (2R,3S,4aR,5S,7R)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2,7-diol?
(2R,3S,4aR,5S,7R)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2,7-diol has a molecular weight of 236.35 g/mol, XLogP of 2.67, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4aR,5S,7R)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2,7-diol is sourced from PubChem (CID 155550623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).