(4aR,6S,7R)-7-methyl-4a,6-bis(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-3,4,5,6-tetrahydrochromen-2-one

C26H40O2 — CID 102298549

IUPAC(4aR,6S,7R)-7-methyl-4a,6-bis(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-3,4,5,6-tetrahydrochromen-2-one
SMILESCC(C)=CCC[C@@]1(C)C=C2OC(=O)CC[C@@]2(CC=C(C)C)C[C@@H]1CC=C(C)C
InChIInChI=1S/C26H40O2/c1-19(2)9-8-14-25(7)18-23-26(15-12-21(5)6,16-13-24(27)28-23)17-22(25)11-10-20(3)4/h9-10,12,18,22H,8,11,13-17H2,1-7H3/t22-,25-,26-/m0/s1
InChIKeyRTLJELKQTADVOI-HRNNMHKYSA-N
MW384.60 g/mol
LogP7.68
Rot. Bonds7

About (4aR,6S,7R)-7-methyl-4a,6-bis(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-3,4,5,6-tetrahydrochromen-2-one

(4aR,6S,7R)-7-methyl-4a,6-bis(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-3,4,5,6-tetrahydrochromen-2-one (PubChem CID 102298549) has the molecular formula C26H40O2 and a molecular weight of 384.60 g/mol. Its IUPAC name is (4aR,6S,7R)-7-methyl-4a,6-bis(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-3,4,5,6-tetrahydrochromen-2-one.

Molecular Properties

Compound Name(4aR,6S,7R)-7-methyl-4a,6-bis(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-3,4,5,6-tetrahydrochromen-2-one
PubChem CID102298549
Molecular FormulaC26H40O2
Molecular Weight384.60 g/mol
Exact Mass384.30
IUPAC Name(4aR,6S,7R)-7-methyl-4a,6-bis(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-3,4,5,6-tetrahydrochromen-2-one
SMILESCC(C)=CCC[C@@]1(C)C=C2OC(=O)CC[C@@]2(CC=C(C)C)C[C@@H]1CC=C(C)C
InChIInChI=1S/C26H40O2/c1-19(2)9-8-14-25(7)18-23-26(15-12-21(5)6,16-13-24(27)28-23)17-22(25)11-10-20(3)4/h9-10,12,18,22H,8,11,13-17H2,1-7H3/t22-,25-,26-/m0/s1
InChIKeyRTLJELKQTADVOI-HRNNMHKYSA-N
XLogP7.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 57.68
H-Bond Donors ≤ 50
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,6S,7R)-7-methyl-4a,6-bis(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-3,4,5,6-tetrahydrochromen-2-one?
The IUPAC name of (4aR,6S,7R)-7-methyl-4a,6-bis(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-3,4,5,6-tetrahydrochromen-2-one (CID 102298549) is (4aR,6S,7R)-7-methyl-4a,6-bis(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-3,4,5,6-tetrahydrochromen-2-one.
What is the SMILES notation for (4aR,6S,7R)-7-methyl-4a,6-bis(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-3,4,5,6-tetrahydrochromen-2-one?
The canonical SMILES for (4aR,6S,7R)-7-methyl-4a,6-bis(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-3,4,5,6-tetrahydrochromen-2-one is CC(C)=CCC[C@@]1(C)C=C2OC(=O)CC[C@@]2(CC=C(C)C)C[C@@H]1CC=C(C)C.
What is the InChIKey of (4aR,6S,7R)-7-methyl-4a,6-bis(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-3,4,5,6-tetrahydrochromen-2-one?
The InChIKey is RTLJELKQTADVOI-HRNNMHKYSA-N. The full InChI is InChI=1S/C26H40O2/c1-19(2)9-8-14-25(7)18-23-26(15-12-21(5)6,16-13-24(27)28-23)17-22(25)11-10-20(3)4/h9-10,12,18,22H,8,11,13-17H2,1-7H3/t22-,25-,26-/m0/s1.
What are the key properties of (4aR,6S,7R)-7-methyl-4a,6-bis(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-3,4,5,6-tetrahydrochromen-2-one?
(4aR,6S,7R)-7-methyl-4a,6-bis(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-3,4,5,6-tetrahydrochromen-2-one has a molecular weight of 384.60 g/mol, XLogP of 7.68, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,7R)-7-methyl-4a,6-bis(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-3,4,5,6-tetrahydrochromen-2-one is sourced from PubChem (CID 102298549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).