(4aS,9aR)-spiro[1,2,3,4a,9a,10-hexahydroanthracene-4,2'-1,3-dioxolane]-9-one

C16H18O3 — CID 11139782

IUPAC(4aS,9aR)-spiro[1,2,3,4a,9a,10-hexahydroanthracene-4,2'-1,3-dioxolane]-9-one
SMILESO=C1c2ccccc2C[C@H]2[C@H]1CCCC21OCCO1
InChIInChI=1S/C16H18O3/c17-15-12-5-2-1-4-11(12)10-14-13(15)6-3-7-16(14)18-8-9-19-16/h1-2,4-5,13-14H,3,6-10H2/t13-,14+/m1/s1
InChIKeyZCZTZNUPBNTQSA-KGLIPLIRSA-N
MW258.32 g/mol
LogP2.58
Rot. Bonds

About (4aS,9aR)-spiro[1,2,3,4a,9a,10-hexahydroanthracene-4,2'-1,3-dioxolane]-9-one

(4aS,9aR)-spiro[1,2,3,4a,9a,10-hexahydroanthracene-4,2'-1,3-dioxolane]-9-one (PubChem CID 11139782) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is (4aS,9aR)-spiro[1,2,3,4a,9a,10-hexahydroanthracene-4,2'-1,3-dioxolane]-9-one.

Molecular Properties

Compound Name(4aS,9aR)-spiro[1,2,3,4a,9a,10-hexahydroanthracene-4,2'-1,3-dioxolane]-9-one
PubChem CID11139782
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name(4aS,9aR)-spiro[1,2,3,4a,9a,10-hexahydroanthracene-4,2'-1,3-dioxolane]-9-one
SMILESO=C1c2ccccc2C[C@H]2[C@H]1CCCC21OCCO1
InChIInChI=1S/C16H18O3/c17-15-12-5-2-1-4-11(12)10-14-13(15)6-3-7-16(14)18-8-9-19-16/h1-2,4-5,13-14H,3,6-10H2/t13-,14+/m1/s1
InChIKeyZCZTZNUPBNTQSA-KGLIPLIRSA-N
XLogP2.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS,9aR)-spiro[1,2,3,4a,9a,10-hexahydroanthracene-4,2'-1,3-dioxolane]-9-one?
The IUPAC name of (4aS,9aR)-spiro[1,2,3,4a,9a,10-hexahydroanthracene-4,2'-1,3-dioxolane]-9-one (CID 11139782) is (4aS,9aR)-spiro[1,2,3,4a,9a,10-hexahydroanthracene-4,2'-1,3-dioxolane]-9-one.
What is the SMILES notation for (4aS,9aR)-spiro[1,2,3,4a,9a,10-hexahydroanthracene-4,2'-1,3-dioxolane]-9-one?
The canonical SMILES for (4aS,9aR)-spiro[1,2,3,4a,9a,10-hexahydroanthracene-4,2'-1,3-dioxolane]-9-one is O=C1c2ccccc2C[C@H]2[C@H]1CCCC21OCCO1.
What is the InChIKey of (4aS,9aR)-spiro[1,2,3,4a,9a,10-hexahydroanthracene-4,2'-1,3-dioxolane]-9-one?
The InChIKey is ZCZTZNUPBNTQSA-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H18O3/c17-15-12-5-2-1-4-11(12)10-14-13(15)6-3-7-16(14)18-8-9-19-16/h1-2,4-5,13-14H,3,6-10H2/t13-,14+/m1/s1.
What are the key properties of (4aS,9aR)-spiro[1,2,3,4a,9a,10-hexahydroanthracene-4,2'-1,3-dioxolane]-9-one?
(4aS,9aR)-spiro[1,2,3,4a,9a,10-hexahydroanthracene-4,2'-1,3-dioxolane]-9-one has a molecular weight of 258.32 g/mol, XLogP of 2.58, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aR)-spiro[1,2,3,4a,9a,10-hexahydroanthracene-4,2'-1,3-dioxolane]-9-one is sourced from PubChem (CID 11139782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).