(4aS,9aS)-4a-benzylspiro[1,3,4,6,7,8,9,9a-octahydrobenzo[7]annulene-2,2'-1,3-dioxolane]-5-one

C20H26O3 — CID 66550155

IUPAC(4aS,9aS)-4a-benzylspiro[1,3,4,6,7,8,9,9a-octahydrobenzo[7]annulene-2,2'-1,3-dioxolane]-5-one
SMILESO=C1CCCC[C@H]2CC3(CC[C@@]12Cc1ccccc1)OCCO3
InChIInChI=1S/C20H26O3/c21-18-9-5-4-8-17-15-20(22-12-13-23-20)11-10-19(17,18)14-16-6-2-1-3-7-16/h1-3,6-7,17H,4-5,8-15H2/t17-,19-/m0/s1
InChIKeyMDBCQIAMIGNNLA-HKUYNNGSSA-N
MW314.42 g/mol
LogP3.90
Rot. Bonds2

About (4aS,9aS)-4a-benzylspiro[1,3,4,6,7,8,9,9a-octahydrobenzo[7]annulene-2,2'-1,3-dioxolane]-5-one

(4aS,9aS)-4a-benzylspiro[1,3,4,6,7,8,9,9a-octahydrobenzo[7]annulene-2,2'-1,3-dioxolane]-5-one (PubChem CID 66550155) has the molecular formula C20H26O3 and a molecular weight of 314.42 g/mol. Its IUPAC name is (4aS,9aS)-4a-benzylspiro[1,3,4,6,7,8,9,9a-octahydrobenzo[7]annulene-2,2'-1,3-dioxolane]-5-one.

Molecular Properties

Compound Name(4aS,9aS)-4a-benzylspiro[1,3,4,6,7,8,9,9a-octahydrobenzo[7]annulene-2,2'-1,3-dioxolane]-5-one
PubChem CID66550155
Molecular FormulaC20H26O3
Molecular Weight314.42 g/mol
Exact Mass314.19
IUPAC Name(4aS,9aS)-4a-benzylspiro[1,3,4,6,7,8,9,9a-octahydrobenzo[7]annulene-2,2'-1,3-dioxolane]-5-one
SMILESO=C1CCCC[C@H]2CC3(CC[C@@]12Cc1ccccc1)OCCO3
InChIInChI=1S/C20H26O3/c21-18-9-5-4-8-17-15-20(22-12-13-23-20)11-10-19(17,18)14-16-6-2-1-3-7-16/h1-3,6-7,17H,4-5,8-15H2/t17-,19-/m0/s1
InChIKeyMDBCQIAMIGNNLA-HKUYNNGSSA-N
XLogP3.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aS,9aS)-4a-benzylspiro[1,3,4,6,7,8,9,9a-octahydrobenzo[7]annulene-2,2'-1,3-dioxolane]-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,9aS)-4a-benzylspiro[1,3,4,6,7,8,9,9a-octahydrobenzo[7]annulene-2,2'-1,3-dioxolane]-5-one?
The IUPAC name of (4aS,9aS)-4a-benzylspiro[1,3,4,6,7,8,9,9a-octahydrobenzo[7]annulene-2,2'-1,3-dioxolane]-5-one (CID 66550155) is (4aS,9aS)-4a-benzylspiro[1,3,4,6,7,8,9,9a-octahydrobenzo[7]annulene-2,2'-1,3-dioxolane]-5-one.
What is the SMILES notation for (4aS,9aS)-4a-benzylspiro[1,3,4,6,7,8,9,9a-octahydrobenzo[7]annulene-2,2'-1,3-dioxolane]-5-one?
The canonical SMILES for (4aS,9aS)-4a-benzylspiro[1,3,4,6,7,8,9,9a-octahydrobenzo[7]annulene-2,2'-1,3-dioxolane]-5-one is O=C1CCCC[C@H]2CC3(CC[C@@]12Cc1ccccc1)OCCO3.
What is the InChIKey of (4aS,9aS)-4a-benzylspiro[1,3,4,6,7,8,9,9a-octahydrobenzo[7]annulene-2,2'-1,3-dioxolane]-5-one?
The InChIKey is MDBCQIAMIGNNLA-HKUYNNGSSA-N. The full InChI is InChI=1S/C20H26O3/c21-18-9-5-4-8-17-15-20(22-12-13-23-20)11-10-19(17,18)14-16-6-2-1-3-7-16/h1-3,6-7,17H,4-5,8-15H2/t17-,19-/m0/s1.
What are the key properties of (4aS,9aS)-4a-benzylspiro[1,3,4,6,7,8,9,9a-octahydrobenzo[7]annulene-2,2'-1,3-dioxolane]-5-one?
(4aS,9aS)-4a-benzylspiro[1,3,4,6,7,8,9,9a-octahydrobenzo[7]annulene-2,2'-1,3-dioxolane]-5-one has a molecular weight of 314.42 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aS)-4a-benzylspiro[1,3,4,6,7,8,9,9a-octahydrobenzo[7]annulene-2,2'-1,3-dioxolane]-5-one is sourced from PubChem (CID 66550155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).