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

C15H24O3 — CID 132520164

IUPAC(2R,3S,4aR,5S,7R)-3-(3-hydroxyprop-1-en-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2,7-diol
SMILESC=C(CO)[C@@H]1C[C@@]2(C)C(=C[C@H](O)C[C@@H]2C)C[C@H]1O
InChIInChI=1S/C15H24O3/c1-9(8-16)13-7-15(3)10(2)4-12(17)5-11(15)6-14(13)18/h5,10,12-14,16-18H,1,4,6-8H2,2-3H3/t10-,12+,13-,14+,15+/m0/s1
InChIKeyDAVVJPQMLBOZPK-XFZHLKPQSA-N
MW252.35 g/mol
LogP1.64
Rot. Bonds2

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

(2R,3S,4aR,5S,7R)-3-(3-hydroxyprop-1-en-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2,7-diol (PubChem CID 132520164) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (2R,3S,4aR,5S,7R)-3-(3-hydroxyprop-1-en-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2,7-diol.

Molecular Properties

Compound Name(2R,3S,4aR,5S,7R)-3-(3-hydroxyprop-1-en-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2,7-diol
PubChem CID132520164
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(2R,3S,4aR,5S,7R)-3-(3-hydroxyprop-1-en-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2,7-diol
SMILESC=C(CO)[C@@H]1C[C@@]2(C)C(=C[C@H](O)C[C@@H]2C)C[C@H]1O
InChIInChI=1S/C15H24O3/c1-9(8-16)13-7-15(3)10(2)4-12(17)5-11(15)6-14(13)18/h5,10,12-14,16-18H,1,4,6-8H2,2-3H3/t10-,12+,13-,14+,15+/m0/s1
InChIKeyDAVVJPQMLBOZPK-XFZHLKPQSA-N
XLogP1.64
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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)-3-(3-hydroxyprop-1-en-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2,7-diol?
The IUPAC name of (2R,3S,4aR,5S,7R)-3-(3-hydroxyprop-1-en-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2,7-diol (CID 132520164) is (2R,3S,4aR,5S,7R)-3-(3-hydroxyprop-1-en-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2,7-diol.
What is the SMILES notation for (2R,3S,4aR,5S,7R)-3-(3-hydroxyprop-1-en-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2,7-diol?
The canonical SMILES for (2R,3S,4aR,5S,7R)-3-(3-hydroxyprop-1-en-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2,7-diol is C=C(CO)[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)-3-(3-hydroxyprop-1-en-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2,7-diol?
The InChIKey is DAVVJPQMLBOZPK-XFZHLKPQSA-N. The full InChI is InChI=1S/C15H24O3/c1-9(8-16)13-7-15(3)10(2)4-12(17)5-11(15)6-14(13)18/h5,10,12-14,16-18H,1,4,6-8H2,2-3H3/t10-,12+,13-,14+,15+/m0/s1.
What are the key properties of (2R,3S,4aR,5S,7R)-3-(3-hydroxyprop-1-en-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2,7-diol?
(2R,3S,4aR,5S,7R)-3-(3-hydroxyprop-1-en-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2,7-diol has a molecular weight of 252.35 g/mol, XLogP of 1.64, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4aR,5S,7R)-3-(3-hydroxyprop-1-en-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2,7-diol is sourced from PubChem (CID 132520164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).