(4aS,9aS)-2,3,4,4a,9,9a-hexahydro-1H-xanthene

C13H16O — CID 101459378

IUPAC(4aS,9aS)-2,3,4,4a,9,9a-hexahydro-1H-xanthene
SMILESc1ccc2c(c1)C[C@@H]1CCCC[C@@H]1O2
InChIInChI=1S/C13H16O/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1,3,5,7,11,13H,2,4,6,8-9H2/t11-,13-/m0/s1
InChIKeyNYWZDSOFNYKBME-AAEUAGOBSA-N
MW188.27 g/mol
LogP3.18
Rot. Bonds

About (4aS,9aS)-2,3,4,4a,9,9a-hexahydro-1H-xanthene

(4aS,9aS)-2,3,4,4a,9,9a-hexahydro-1H-xanthene (PubChem CID 101459378) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is (4aS,9aS)-2,3,4,4a,9,9a-hexahydro-1H-xanthene.

Molecular Properties

Compound Name(4aS,9aS)-2,3,4,4a,9,9a-hexahydro-1H-xanthene
PubChem CID101459378
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name(4aS,9aS)-2,3,4,4a,9,9a-hexahydro-1H-xanthene
SMILESc1ccc2c(c1)C[C@@H]1CCCC[C@@H]1O2
InChIInChI=1S/C13H16O/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1,3,5,7,11,13H,2,4,6,8-9H2/t11-,13-/m0/s1
InChIKeyNYWZDSOFNYKBME-AAEUAGOBSA-N
XLogP3.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (4aS,9aS)-2,3,4,4a,9,9a-hexahydro-1H-xanthene with MolForge

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Related Compounds

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(2S)-2-methyl-2,3-dihydro-1-benzofuran
CID 7359194
(2R)-2-[(2S)-oxiran-2-yl]-3,4-dihydro-2H-chromene
CID 102531823
(4aS,9aR)-1,2,3,4,4a,9a-hexahydroxanthen-9-one
CID 10726796
ethane;2-methyl-2,3-dihydro-1-benzofuran
CID 91201191
2-methyl-2,3-dihydro-1-benzofuran;hydrochloride
CID 140983033
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Frequently Asked Questions

What is the IUPAC name of (4aS,9aS)-2,3,4,4a,9,9a-hexahydro-1H-xanthene?
The IUPAC name of (4aS,9aS)-2,3,4,4a,9,9a-hexahydro-1H-xanthene (CID 101459378) is (4aS,9aS)-2,3,4,4a,9,9a-hexahydro-1H-xanthene.
What is the SMILES notation for (4aS,9aS)-2,3,4,4a,9,9a-hexahydro-1H-xanthene?
The canonical SMILES for (4aS,9aS)-2,3,4,4a,9,9a-hexahydro-1H-xanthene is c1ccc2c(c1)C[C@@H]1CCCC[C@@H]1O2.
What is the InChIKey of (4aS,9aS)-2,3,4,4a,9,9a-hexahydro-1H-xanthene?
The InChIKey is NYWZDSOFNYKBME-AAEUAGOBSA-N. The full InChI is InChI=1S/C13H16O/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1,3,5,7,11,13H,2,4,6,8-9H2/t11-,13-/m0/s1.
What are the key properties of (4aS,9aS)-2,3,4,4a,9,9a-hexahydro-1H-xanthene?
(4aS,9aS)-2,3,4,4a,9,9a-hexahydro-1H-xanthene has a molecular weight of 188.27 g/mol, XLogP of 3.18, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aS)-2,3,4,4a,9,9a-hexahydro-1H-xanthene is sourced from PubChem (CID 101459378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).