(4aR,5S,8aS)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,1,4a,6-tetramethyl-4,5,8,8a-tetrahydro-3H-naphthalen-2-one

C20H32O2 — CID 162871352

IUPAC(4aR,5S,8aS)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,1,4a,6-tetramethyl-4,5,8,8a-tetrahydro-3H-naphthalen-2-one
SMILESC=C[C@](C)(O)CC[C@H]1C(C)=CC[C@@H]2C(C)(C)C(=O)CC[C@@]21C
InChIInChI=1S/C20H32O2/c1-7-19(5,22)12-10-15-14(2)8-9-16-18(3,4)17(21)11-13-20(15,16)6/h7-8,15-16,22H,1,9-13H2,2-6H3/t15-,16+,19-,20+/m0/s1
InChIKeyWDRYHWJSXGKQDU-ACZWYYKOSA-N
MW304.47 g/mol
LogP4.68
Rot. Bonds4

About (4aR,5S,8aS)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,1,4a,6-tetramethyl-4,5,8,8a-tetrahydro-3H-naphthalen-2-one

(4aR,5S,8aS)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,1,4a,6-tetramethyl-4,5,8,8a-tetrahydro-3H-naphthalen-2-one (PubChem CID 162871352) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (4aR,5S,8aS)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,1,4a,6-tetramethyl-4,5,8,8a-tetrahydro-3H-naphthalen-2-one.

Molecular Properties

Compound Name(4aR,5S,8aS)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,1,4a,6-tetramethyl-4,5,8,8a-tetrahydro-3H-naphthalen-2-one
PubChem CID162871352
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(4aR,5S,8aS)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,1,4a,6-tetramethyl-4,5,8,8a-tetrahydro-3H-naphthalen-2-one
SMILESC=C[C@](C)(O)CC[C@H]1C(C)=CC[C@@H]2C(C)(C)C(=O)CC[C@@]21C
InChIInChI=1S/C20H32O2/c1-7-19(5,22)12-10-15-14(2)8-9-16-18(3,4)17(21)11-13-20(15,16)6/h7-8,15-16,22H,1,9-13H2,2-6H3/t15-,16+,19-,20+/m0/s1
InChIKeyWDRYHWJSXGKQDU-ACZWYYKOSA-N
XLogP4.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.68
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 (4aR,5S,8aS)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,1,4a,6-tetramethyl-4,5,8,8a-tetrahydro-3H-naphthalen-2-one?
The IUPAC name of (4aR,5S,8aS)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,1,4a,6-tetramethyl-4,5,8,8a-tetrahydro-3H-naphthalen-2-one (CID 162871352) is (4aR,5S,8aS)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,1,4a,6-tetramethyl-4,5,8,8a-tetrahydro-3H-naphthalen-2-one.
What is the SMILES notation for (4aR,5S,8aS)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,1,4a,6-tetramethyl-4,5,8,8a-tetrahydro-3H-naphthalen-2-one?
The canonical SMILES for (4aR,5S,8aS)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,1,4a,6-tetramethyl-4,5,8,8a-tetrahydro-3H-naphthalen-2-one is C=C[C@](C)(O)CC[C@H]1C(C)=CC[C@@H]2C(C)(C)C(=O)CC[C@@]21C.
What is the InChIKey of (4aR,5S,8aS)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,1,4a,6-tetramethyl-4,5,8,8a-tetrahydro-3H-naphthalen-2-one?
The InChIKey is WDRYHWJSXGKQDU-ACZWYYKOSA-N. The full InChI is InChI=1S/C20H32O2/c1-7-19(5,22)12-10-15-14(2)8-9-16-18(3,4)17(21)11-13-20(15,16)6/h7-8,15-16,22H,1,9-13H2,2-6H3/t15-,16+,19-,20+/m0/s1.
What are the key properties of (4aR,5S,8aS)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,1,4a,6-tetramethyl-4,5,8,8a-tetrahydro-3H-naphthalen-2-one?
(4aR,5S,8aS)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,1,4a,6-tetramethyl-4,5,8,8a-tetrahydro-3H-naphthalen-2-one has a molecular weight of 304.47 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,8aS)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,1,4a,6-tetramethyl-4,5,8,8a-tetrahydro-3H-naphthalen-2-one is sourced from PubChem (CID 162871352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).