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

C15H24O3 — CID 22215701

IUPAC(1R,3R,4S,4aR,6R)-6-(3-hydroxyprop-1-en-2-yl)-4,4a-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-1,3-diol
SMILESC=C(CO)[C@@H]1CC=C2[C@H](O)C[C@@H](O)[C@@H](C)[C@@]2(C)C1
InChIInChI=1S/C15H24O3/c1-9(8-16)11-4-5-12-14(18)6-13(17)10(2)15(12,3)7-11/h5,10-11,13-14,16-18H,1,4,6-8H2,2-3H3/t10-,11-,13-,14-,15-/m1/s1
InChIKeyBTDPURYQPFUDPF-OKNSCYNVSA-N
MW252.35 g/mol
LogP1.64
Rot. Bonds2

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

(1R,3R,4S,4aR,6R)-6-(3-hydroxyprop-1-en-2-yl)-4,4a-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-1,3-diol (PubChem CID 22215701) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (1R,3R,4S,4aR,6R)-6-(3-hydroxyprop-1-en-2-yl)-4,4a-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-1,3-diol.

Molecular Properties

Compound Name(1R,3R,4S,4aR,6R)-6-(3-hydroxyprop-1-en-2-yl)-4,4a-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-1,3-diol
PubChem CID22215701
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(1R,3R,4S,4aR,6R)-6-(3-hydroxyprop-1-en-2-yl)-4,4a-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-1,3-diol
SMILESC=C(CO)[C@@H]1CC=C2[C@H](O)C[C@@H](O)[C@@H](C)[C@@]2(C)C1
InChIInChI=1S/C15H24O3/c1-9(8-16)11-4-5-12-14(18)6-13(17)10(2)15(12,3)7-11/h5,10-11,13-14,16-18H,1,4,6-8H2,2-3H3/t10-,11-,13-,14-,15-/m1/s1
InChIKeyBTDPURYQPFUDPF-OKNSCYNVSA-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 (1R,3R,4S,4aR,6R)-6-(3-hydroxyprop-1-en-2-yl)-4,4a-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-1,3-diol?
The IUPAC name of (1R,3R,4S,4aR,6R)-6-(3-hydroxyprop-1-en-2-yl)-4,4a-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-1,3-diol (CID 22215701) is (1R,3R,4S,4aR,6R)-6-(3-hydroxyprop-1-en-2-yl)-4,4a-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-1,3-diol.
What is the SMILES notation for (1R,3R,4S,4aR,6R)-6-(3-hydroxyprop-1-en-2-yl)-4,4a-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-1,3-diol?
The canonical SMILES for (1R,3R,4S,4aR,6R)-6-(3-hydroxyprop-1-en-2-yl)-4,4a-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-1,3-diol is C=C(CO)[C@@H]1CC=C2[C@H](O)C[C@@H](O)[C@@H](C)[C@@]2(C)C1.
What is the InChIKey of (1R,3R,4S,4aR,6R)-6-(3-hydroxyprop-1-en-2-yl)-4,4a-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-1,3-diol?
The InChIKey is BTDPURYQPFUDPF-OKNSCYNVSA-N. The full InChI is InChI=1S/C15H24O3/c1-9(8-16)11-4-5-12-14(18)6-13(17)10(2)15(12,3)7-11/h5,10-11,13-14,16-18H,1,4,6-8H2,2-3H3/t10-,11-,13-,14-,15-/m1/s1.
What are the key properties of (1R,3R,4S,4aR,6R)-6-(3-hydroxyprop-1-en-2-yl)-4,4a-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-1,3-diol?
(1R,3R,4S,4aR,6R)-6-(3-hydroxyprop-1-en-2-yl)-4,4a-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-1,3-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 (1R,3R,4S,4aR,6R)-6-(3-hydroxyprop-1-en-2-yl)-4,4a-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-1,3-diol is sourced from PubChem (CID 22215701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).