[3-[(E)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-4-(methoxymethoxy)phenyl]methanol

C29H44O3 — CID 11453490

IUPAC[3-[(E)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-4-(methoxymethoxy)phenyl]methanol
SMILESCOCOc1ccc(CO)cc1C/C=C(\C)CCC1=C(C)CC[C@H]2C(C)(C)CCC[C@]12C
InChIInChI=1S/C29H44O3/c1-21(8-12-24-18-23(19-30)11-14-26(24)32-20-31-6)9-13-25-22(2)10-15-27-28(3,4)16-7-17-29(25,27)5/h8,11,14,18,27,30H,7,9-10,12-13,15-17,19-20H2,1-6H3/b21-8+/t27-,29+/m0/s1
InChIKeyZWWVFKBJYDRXCH-XNPGRSNTSA-N
MW440.67 g/mol
LogP7.37
Rot. Bonds9

About [3-[(E)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-4-(methoxymethoxy)phenyl]methanol

[3-[(E)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-4-(methoxymethoxy)phenyl]methanol (PubChem CID 11453490) has the molecular formula C29H44O3 and a molecular weight of 440.67 g/mol. Its IUPAC name is [3-[(E)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-4-(methoxymethoxy)phenyl]methanol.

Molecular Properties

Compound Name[3-[(E)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-4-(methoxymethoxy)phenyl]methanol
PubChem CID11453490
Molecular FormulaC29H44O3
Molecular Weight440.67 g/mol
Exact Mass440.33
IUPAC Name[3-[(E)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-4-(methoxymethoxy)phenyl]methanol
SMILESCOCOc1ccc(CO)cc1C/C=C(\C)CCC1=C(C)CC[C@H]2C(C)(C)CCC[C@]12C
InChIInChI=1S/C29H44O3/c1-21(8-12-24-18-23(19-30)11-14-26(24)32-20-31-6)9-13-25-22(2)10-15-27-28(3,4)16-7-17-29(25,27)5/h8,11,14,18,27,30H,7,9-10,12-13,15-17,19-20H2,1-6H3/b21-8+/t27-,29+/m0/s1
InChIKeyZWWVFKBJYDRXCH-XNPGRSNTSA-N
XLogP7.37
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.67
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(E)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-4-(methoxymethoxy)phenyl]methanol?
The IUPAC name of [3-[(E)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-4-(methoxymethoxy)phenyl]methanol (CID 11453490) is [3-[(E)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-4-(methoxymethoxy)phenyl]methanol.
What is the SMILES notation for [3-[(E)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-4-(methoxymethoxy)phenyl]methanol?
The canonical SMILES for [3-[(E)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-4-(methoxymethoxy)phenyl]methanol is COCOc1ccc(CO)cc1C/C=C(\C)CCC1=C(C)CC[C@H]2C(C)(C)CCC[C@]12C.
What is the InChIKey of [3-[(E)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-4-(methoxymethoxy)phenyl]methanol?
The InChIKey is ZWWVFKBJYDRXCH-XNPGRSNTSA-N. The full InChI is InChI=1S/C29H44O3/c1-21(8-12-24-18-23(19-30)11-14-26(24)32-20-31-6)9-13-25-22(2)10-15-27-28(3,4)16-7-17-29(25,27)5/h8,11,14,18,27,30H,7,9-10,12-13,15-17,19-20H2,1-6H3/b21-8+/t27-,29+/m0/s1.
What are the key properties of [3-[(E)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-4-(methoxymethoxy)phenyl]methanol?
[3-[(E)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-4-(methoxymethoxy)phenyl]methanol has a molecular weight of 440.67 g/mol, XLogP of 7.37, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-4-(methoxymethoxy)phenyl]methanol is sourced from PubChem (CID 11453490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).