(4aS,8aS)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4,7,8a-tetramethyl-1,3,4a,5-tetrahydronaphthalene-2,6-dione

C20H30O3 — CID 14355901

IUPAC(4aS,8aS)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4,7,8a-tetramethyl-1,3,4a,5-tetrahydronaphthalene-2,6-dione
SMILESC=C[C@](C)(O)CCC1=C(C)C(=O)C[C@H]2C(C)(C)CC(=O)C[C@]12C
InChIInChI=1S/C20H30O3/c1-7-19(5,23)9-8-15-13(2)16(22)10-17-18(3,4)11-14(21)12-20(15,17)6/h7,17,23H,1,8-12H2,2-6H3/t17-,19-,20+/m0/s1
InChIKeyKVMJECLNUJFBOG-YSIASYRMSA-N
MW318.46 g/mol
LogP4.00
Rot. Bonds4

About (4aS,8aS)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4,7,8a-tetramethyl-1,3,4a,5-tetrahydronaphthalene-2,6-dione

(4aS,8aS)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4,7,8a-tetramethyl-1,3,4a,5-tetrahydronaphthalene-2,6-dione (PubChem CID 14355901) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (4aS,8aS)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4,7,8a-tetramethyl-1,3,4a,5-tetrahydronaphthalene-2,6-dione.

Molecular Properties

Compound Name(4aS,8aS)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4,7,8a-tetramethyl-1,3,4a,5-tetrahydronaphthalene-2,6-dione
PubChem CID14355901
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(4aS,8aS)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4,7,8a-tetramethyl-1,3,4a,5-tetrahydronaphthalene-2,6-dione
SMILESC=C[C@](C)(O)CCC1=C(C)C(=O)C[C@H]2C(C)(C)CC(=O)C[C@]12C
InChIInChI=1S/C20H30O3/c1-7-19(5,23)9-8-15-13(2)16(22)10-17-18(3,4)11-14(21)12-20(15,17)6/h7,17,23H,1,8-12H2,2-6H3/t17-,19-,20+/m0/s1
InChIKeyKVMJECLNUJFBOG-YSIASYRMSA-N
XLogP4.00
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (4aS,8aS)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4,7,8a-tetramethyl-1,3,4a,5-tetrahydronaphthalene-2,6-dione?
The IUPAC name of (4aS,8aS)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4,7,8a-tetramethyl-1,3,4a,5-tetrahydronaphthalene-2,6-dione (CID 14355901) is (4aS,8aS)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4,7,8a-tetramethyl-1,3,4a,5-tetrahydronaphthalene-2,6-dione.
What is the SMILES notation for (4aS,8aS)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4,7,8a-tetramethyl-1,3,4a,5-tetrahydronaphthalene-2,6-dione?
The canonical SMILES for (4aS,8aS)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4,7,8a-tetramethyl-1,3,4a,5-tetrahydronaphthalene-2,6-dione is C=C[C@](C)(O)CCC1=C(C)C(=O)C[C@H]2C(C)(C)CC(=O)C[C@]12C.
What is the InChIKey of (4aS,8aS)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4,7,8a-tetramethyl-1,3,4a,5-tetrahydronaphthalene-2,6-dione?
The InChIKey is KVMJECLNUJFBOG-YSIASYRMSA-N. The full InChI is InChI=1S/C20H30O3/c1-7-19(5,23)9-8-15-13(2)16(22)10-17-18(3,4)11-14(21)12-20(15,17)6/h7,17,23H,1,8-12H2,2-6H3/t17-,19-,20+/m0/s1.
What are the key properties of (4aS,8aS)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4,7,8a-tetramethyl-1,3,4a,5-tetrahydronaphthalene-2,6-dione?
(4aS,8aS)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4,7,8a-tetramethyl-1,3,4a,5-tetrahydronaphthalene-2,6-dione has a molecular weight of 318.46 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4,7,8a-tetramethyl-1,3,4a,5-tetrahydronaphthalene-2,6-dione is sourced from PubChem (CID 14355901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).