(6aS,10aR)-3-(2-hexyl-1,3-dioxolan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol

C25H36O4 — CID 163908270

IUPAC(6aS,10aR)-3-(2-hexyl-1,3-dioxolan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
SMILESCCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@H]2CC=C(C)C[C@@H]32)OCCO1
InChIInChI=1S/C25H36O4/c1-5-6-7-8-11-25(27-12-13-28-25)18-15-21(26)23-19-14-17(2)9-10-20(19)24(3,4)29-22(23)16-18/h9,15-16,19-20,26H,5-8,10-14H2,1-4H3/t19-,20+/m1/s1
InChIKeyQPWFAMUJAQBGOG-UXHICEINSA-N
MW400.56 g/mol
LogP6.17
Rot. Bonds6

About (6aS,10aR)-3-(2-hexyl-1,3-dioxolan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol

(6aS,10aR)-3-(2-hexyl-1,3-dioxolan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol (PubChem CID 163908270) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is (6aS,10aR)-3-(2-hexyl-1,3-dioxolan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol.

Molecular Properties

Compound Name(6aS,10aR)-3-(2-hexyl-1,3-dioxolan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
PubChem CID163908270
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name(6aS,10aR)-3-(2-hexyl-1,3-dioxolan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
SMILESCCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@H]2CC=C(C)C[C@@H]32)OCCO1
InChIInChI=1S/C25H36O4/c1-5-6-7-8-11-25(27-12-13-28-25)18-15-21(26)23-19-14-17(2)9-10-20(19)24(3,4)29-22(23)16-18/h9,15-16,19-20,26H,5-8,10-14H2,1-4H3/t19-,20+/m1/s1
InChIKeyQPWFAMUJAQBGOG-UXHICEINSA-N
XLogP6.17
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6aS,10aR)-3-(2-hexyl-1,3-dioxolan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol?
The IUPAC name of (6aS,10aR)-3-(2-hexyl-1,3-dioxolan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol (CID 163908270) is (6aS,10aR)-3-(2-hexyl-1,3-dioxolan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol.
What is the SMILES notation for (6aS,10aR)-3-(2-hexyl-1,3-dioxolan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol?
The canonical SMILES for (6aS,10aR)-3-(2-hexyl-1,3-dioxolan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol is CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@H]2CC=C(C)C[C@@H]32)OCCO1.
What is the InChIKey of (6aS,10aR)-3-(2-hexyl-1,3-dioxolan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol?
The InChIKey is QPWFAMUJAQBGOG-UXHICEINSA-N. The full InChI is InChI=1S/C25H36O4/c1-5-6-7-8-11-25(27-12-13-28-25)18-15-21(26)23-19-14-17(2)9-10-20(19)24(3,4)29-22(23)16-18/h9,15-16,19-20,26H,5-8,10-14H2,1-4H3/t19-,20+/m1/s1.
What are the key properties of (6aS,10aR)-3-(2-hexyl-1,3-dioxolan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol?
(6aS,10aR)-3-(2-hexyl-1,3-dioxolan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol has a molecular weight of 400.56 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,10aR)-3-(2-hexyl-1,3-dioxolan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol is sourced from PubChem (CID 163908270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).