(3S,4R,4aS,8aS)-4-(3-methoxy-3-methylpent-4-enyl)-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalene

C21H36O — CID 102335044

IUPAC(3S,4R,4aS,8aS)-4-(3-methoxy-3-methylpent-4-enyl)-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalene
SMILESC=CC(C)(CC[C@]1(C)[C@@H](C)CC[C@]2(C)C(C)=CCC[C@@H]12)OC
InChIInChI=1S/C21H36O/c1-8-19(4,22-7)14-15-21(6)17(3)12-13-20(5)16(2)10-9-11-18(20)21/h8,10,17-18H,1,9,11-15H2,2-7H3/t17-,18+,19?,20+,21+/m0/s1
InChIKeyVRVYZZJPEDVTBX-POFDQXHJSA-N
MW304.52 g/mol
LogP6.16
Rot. Bonds5

About (3S,4R,4aS,8aS)-4-(3-methoxy-3-methylpent-4-enyl)-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalene

(3S,4R,4aS,8aS)-4-(3-methoxy-3-methylpent-4-enyl)-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalene (PubChem CID 102335044) has the molecular formula C21H36O and a molecular weight of 304.52 g/mol. Its IUPAC name is (3S,4R,4aS,8aS)-4-(3-methoxy-3-methylpent-4-enyl)-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalene.

Molecular Properties

Compound Name(3S,4R,4aS,8aS)-4-(3-methoxy-3-methylpent-4-enyl)-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalene
PubChem CID102335044
Molecular FormulaC21H36O
Molecular Weight304.52 g/mol
Exact Mass304.28
IUPAC Name(3S,4R,4aS,8aS)-4-(3-methoxy-3-methylpent-4-enyl)-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalene
SMILESC=CC(C)(CC[C@]1(C)[C@@H](C)CC[C@]2(C)C(C)=CCC[C@@H]12)OC
InChIInChI=1S/C21H36O/c1-8-19(4,22-7)14-15-21(6)17(3)12-13-20(5)16(2)10-9-11-18(20)21/h8,10,17-18H,1,9,11-15H2,2-7H3/t17-,18+,19?,20+,21+/m0/s1
InChIKeyVRVYZZJPEDVTBX-POFDQXHJSA-N
XLogP6.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.52
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (3S,4R,4aS,8aS)-4-(3-methoxy-3-methylpent-4-enyl)-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalene?
The IUPAC name of (3S,4R,4aS,8aS)-4-(3-methoxy-3-methylpent-4-enyl)-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalene (CID 102335044) is (3S,4R,4aS,8aS)-4-(3-methoxy-3-methylpent-4-enyl)-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalene.
What is the SMILES notation for (3S,4R,4aS,8aS)-4-(3-methoxy-3-methylpent-4-enyl)-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalene?
The canonical SMILES for (3S,4R,4aS,8aS)-4-(3-methoxy-3-methylpent-4-enyl)-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalene is C=CC(C)(CC[C@]1(C)[C@@H](C)CC[C@]2(C)C(C)=CCC[C@@H]12)OC.
What is the InChIKey of (3S,4R,4aS,8aS)-4-(3-methoxy-3-methylpent-4-enyl)-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalene?
The InChIKey is VRVYZZJPEDVTBX-POFDQXHJSA-N. The full InChI is InChI=1S/C21H36O/c1-8-19(4,22-7)14-15-21(6)17(3)12-13-20(5)16(2)10-9-11-18(20)21/h8,10,17-18H,1,9,11-15H2,2-7H3/t17-,18+,19?,20+,21+/m0/s1.
What are the key properties of (3S,4R,4aS,8aS)-4-(3-methoxy-3-methylpent-4-enyl)-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalene?
(3S,4R,4aS,8aS)-4-(3-methoxy-3-methylpent-4-enyl)-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalene has a molecular weight of 304.52 g/mol, XLogP of 6.16, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,4aS,8aS)-4-(3-methoxy-3-methylpent-4-enyl)-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalene is sourced from PubChem (CID 102335044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).