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

C15H24O4 — CID 132524528

IUPAC(1R,2S,3S,4aR,5R,6R,7R)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-1,2,6,7-tetrol
SMILESC=C(C)[C@@H]1C[C@@]2(C)C(=C[C@@H](O)[C@H](O)[C@@H]2C)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H24O4/c1-7(2)9-6-15(4)8(3)12(17)11(16)5-10(15)14(19)13(9)18/h5,8-9,11-14,16-19H,1,6H2,2-4H3/t8-,9-,11+,12+,13-,14+,15+/m0/s1
InChIKeyNQZZOXQOZMFPKA-WBIFXTRJSA-N
MW268.35 g/mol
LogP0.61
Rot. Bonds1

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

(1R,2S,3S,4aR,5R,6R,7R)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-1,2,6,7-tetrol (PubChem CID 132524528) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (1R,2S,3S,4aR,5R,6R,7R)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-1,2,6,7-tetrol.

Molecular Properties

Compound Name(1R,2S,3S,4aR,5R,6R,7R)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-1,2,6,7-tetrol
PubChem CID132524528
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(1R,2S,3S,4aR,5R,6R,7R)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-1,2,6,7-tetrol
SMILESC=C(C)[C@@H]1C[C@@]2(C)C(=C[C@@H](O)[C@H](O)[C@@H]2C)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H24O4/c1-7(2)9-6-15(4)8(3)12(17)11(16)5-10(15)14(19)13(9)18/h5,8-9,11-14,16-19H,1,6H2,2-4H3/t8-,9-,11+,12+,13-,14+,15+/m0/s1
InChIKeyNQZZOXQOZMFPKA-WBIFXTRJSA-N
XLogP0.61
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4aR,5R,6R,7R)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-1,2,6,7-tetrol?
The IUPAC name of (1R,2S,3S,4aR,5R,6R,7R)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-1,2,6,7-tetrol (CID 132524528) is (1R,2S,3S,4aR,5R,6R,7R)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-1,2,6,7-tetrol.
What is the SMILES notation for (1R,2S,3S,4aR,5R,6R,7R)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-1,2,6,7-tetrol?
The canonical SMILES for (1R,2S,3S,4aR,5R,6R,7R)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-1,2,6,7-tetrol is C=C(C)[C@@H]1C[C@@]2(C)C(=C[C@@H](O)[C@H](O)[C@@H]2C)[C@@H](O)[C@H]1O.
What is the InChIKey of (1R,2S,3S,4aR,5R,6R,7R)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-1,2,6,7-tetrol?
The InChIKey is NQZZOXQOZMFPKA-WBIFXTRJSA-N. The full InChI is InChI=1S/C15H24O4/c1-7(2)9-6-15(4)8(3)12(17)11(16)5-10(15)14(19)13(9)18/h5,8-9,11-14,16-19H,1,6H2,2-4H3/t8-,9-,11+,12+,13-,14+,15+/m0/s1.
What are the key properties of (1R,2S,3S,4aR,5R,6R,7R)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-1,2,6,7-tetrol?
(1R,2S,3S,4aR,5R,6R,7R)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-1,2,6,7-tetrol has a molecular weight of 268.35 g/mol, XLogP of 0.61, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4aR,5R,6R,7R)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-1,2,6,7-tetrol is sourced from PubChem (CID 132524528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).