(1S,4R,4aS,7S,8aR)-1,6-dimethyl-7-phenylmethoxy-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol

C22H32O2 — CID 15511448

IUPAC(1S,4R,4aS,7S,8aR)-1,6-dimethyl-7-phenylmethoxy-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
SMILESCC1=C[C@@H]2[C@@H](C(C)C)CC[C@](C)(O)[C@@H]2C[C@@H]1OCc1ccccc1
InChIInChI=1S/C22H32O2/c1-15(2)18-10-11-22(4,23)20-13-21(16(3)12-19(18)20)24-14-17-8-6-5-7-9-17/h5-9,12,15,18-21,23H,10-11,13-14H2,1-4H3/t18-,19-,20-,21+,22+/m1/s1
InChIKeyDWGOLVVMGDCZRM-YXIAPDDASA-N
MW328.50 g/mol
LogP4.97
Rot. Bonds4

About (1S,4R,4aS,7S,8aR)-1,6-dimethyl-7-phenylmethoxy-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol

(1S,4R,4aS,7S,8aR)-1,6-dimethyl-7-phenylmethoxy-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol (PubChem CID 15511448) has the molecular formula C22H32O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is (1S,4R,4aS,7S,8aR)-1,6-dimethyl-7-phenylmethoxy-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol.

Molecular Properties

Compound Name(1S,4R,4aS,7S,8aR)-1,6-dimethyl-7-phenylmethoxy-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
PubChem CID15511448
Molecular FormulaC22H32O2
Molecular Weight328.50 g/mol
Exact Mass328.24
IUPAC Name(1S,4R,4aS,7S,8aR)-1,6-dimethyl-7-phenylmethoxy-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
SMILESCC1=C[C@@H]2[C@@H](C(C)C)CC[C@](C)(O)[C@@H]2C[C@@H]1OCc1ccccc1
InChIInChI=1S/C22H32O2/c1-15(2)18-10-11-22(4,23)20-13-21(16(3)12-19(18)20)24-14-17-8-6-5-7-9-17/h5-9,12,15,18-21,23H,10-11,13-14H2,1-4H3/t18-,19-,20-,21+,22+/m1/s1
InChIKeyDWGOLVVMGDCZRM-YXIAPDDASA-N
XLogP4.97
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (1S,4R,4aS,7S,8aR)-1,6-dimethyl-7-phenylmethoxy-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol?
The IUPAC name of (1S,4R,4aS,7S,8aR)-1,6-dimethyl-7-phenylmethoxy-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol (CID 15511448) is (1S,4R,4aS,7S,8aR)-1,6-dimethyl-7-phenylmethoxy-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol.
What is the SMILES notation for (1S,4R,4aS,7S,8aR)-1,6-dimethyl-7-phenylmethoxy-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol?
The canonical SMILES for (1S,4R,4aS,7S,8aR)-1,6-dimethyl-7-phenylmethoxy-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol is CC1=C[C@@H]2[C@@H](C(C)C)CC[C@](C)(O)[C@@H]2C[C@@H]1OCc1ccccc1.
What is the InChIKey of (1S,4R,4aS,7S,8aR)-1,6-dimethyl-7-phenylmethoxy-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol?
The InChIKey is DWGOLVVMGDCZRM-YXIAPDDASA-N. The full InChI is InChI=1S/C22H32O2/c1-15(2)18-10-11-22(4,23)20-13-21(16(3)12-19(18)20)24-14-17-8-6-5-7-9-17/h5-9,12,15,18-21,23H,10-11,13-14H2,1-4H3/t18-,19-,20-,21+,22+/m1/s1.
What are the key properties of (1S,4R,4aS,7S,8aR)-1,6-dimethyl-7-phenylmethoxy-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol?
(1S,4R,4aS,7S,8aR)-1,6-dimethyl-7-phenylmethoxy-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol has a molecular weight of 328.50 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,4aS,7S,8aR)-1,6-dimethyl-7-phenylmethoxy-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol is sourced from PubChem (CID 15511448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).