(2R,4R,4aS,7R,8aR)-4-[(3S)-5-hydroxy-3-methylpentyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalene-2,7-diol

C20H36O3 — CID 162971543

IUPAC(2R,4R,4aS,7R,8aR)-4-[(3S)-5-hydroxy-3-methylpentyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalene-2,7-diol
SMILESC=C1[C@H](O)C[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1CC[C@H](C)CCO
InChIInChI=1S/C20H36O3/c1-13(9-11-21)6-7-15-14(2)16(22)12-17-19(3,4)18(23)8-10-20(15,17)5/h13,15-18,21-23H,2,6-12H2,1,3-5H3/t13-,15-,16+,17-,18+,20+/m0/s1
InChIKeyBQRSRWIWZMFVMG-GLPYDYMUSA-N
MW324.51 g/mol
LogP3.53
Rot. Bonds5

About (2R,4R,4aS,7R,8aR)-4-[(3S)-5-hydroxy-3-methylpentyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalene-2,7-diol

(2R,4R,4aS,7R,8aR)-4-[(3S)-5-hydroxy-3-methylpentyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalene-2,7-diol (PubChem CID 162971543) has the molecular formula C20H36O3 and a molecular weight of 324.51 g/mol. Its IUPAC name is (2R,4R,4aS,7R,8aR)-4-[(3S)-5-hydroxy-3-methylpentyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalene-2,7-diol.

Molecular Properties

Compound Name(2R,4R,4aS,7R,8aR)-4-[(3S)-5-hydroxy-3-methylpentyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalene-2,7-diol
PubChem CID162971543
Molecular FormulaC20H36O3
Molecular Weight324.51 g/mol
Exact Mass324.27
IUPAC Name(2R,4R,4aS,7R,8aR)-4-[(3S)-5-hydroxy-3-methylpentyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalene-2,7-diol
SMILESC=C1[C@H](O)C[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1CC[C@H](C)CCO
InChIInChI=1S/C20H36O3/c1-13(9-11-21)6-7-15-14(2)16(22)12-17-19(3,4)18(23)8-10-20(15,17)5/h13,15-18,21-23H,2,6-12H2,1,3-5H3/t13-,15-,16+,17-,18+,20+/m0/s1
InChIKeyBQRSRWIWZMFVMG-GLPYDYMUSA-N
XLogP3.53
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.51
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,4R,4aS,7R,8aR)-4-[(3S)-5-hydroxy-3-methylpentyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalene-2,7-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,4aS,7R,8aR)-4-[(3S)-5-hydroxy-3-methylpentyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalene-2,7-diol?
The IUPAC name of (2R,4R,4aS,7R,8aR)-4-[(3S)-5-hydroxy-3-methylpentyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalene-2,7-diol (CID 162971543) is (2R,4R,4aS,7R,8aR)-4-[(3S)-5-hydroxy-3-methylpentyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalene-2,7-diol.
What is the SMILES notation for (2R,4R,4aS,7R,8aR)-4-[(3S)-5-hydroxy-3-methylpentyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalene-2,7-diol?
The canonical SMILES for (2R,4R,4aS,7R,8aR)-4-[(3S)-5-hydroxy-3-methylpentyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalene-2,7-diol is C=C1[C@H](O)C[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1CC[C@H](C)CCO.
What is the InChIKey of (2R,4R,4aS,7R,8aR)-4-[(3S)-5-hydroxy-3-methylpentyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalene-2,7-diol?
The InChIKey is BQRSRWIWZMFVMG-GLPYDYMUSA-N. The full InChI is InChI=1S/C20H36O3/c1-13(9-11-21)6-7-15-14(2)16(22)12-17-19(3,4)18(23)8-10-20(15,17)5/h13,15-18,21-23H,2,6-12H2,1,3-5H3/t13-,15-,16+,17-,18+,20+/m0/s1.
What are the key properties of (2R,4R,4aS,7R,8aR)-4-[(3S)-5-hydroxy-3-methylpentyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalene-2,7-diol?
(2R,4R,4aS,7R,8aR)-4-[(3S)-5-hydroxy-3-methylpentyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalene-2,7-diol has a molecular weight of 324.51 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,4aS,7R,8aR)-4-[(3S)-5-hydroxy-3-methylpentyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalene-2,7-diol is sourced from PubChem (CID 162971543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).