(3aR,6aS)-5-hydroxy-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

C16H20O3 — CID 22828466

IUPAC(3aR,6aS)-5-hydroxy-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESO=C1C[C@@H]2CC(O)C(COCc3ccccc3)[C@@H]2C1
InChIInChI=1S/C16H20O3/c17-13-6-12-7-16(18)15(14(12)8-13)10-19-9-11-4-2-1-3-5-11/h1-5,12,14-16,18H,6-10H2/t12-,14-,15?,16?/m1/s1
InChIKeyRKPSESCRGQZPII-WHPGWMBPSA-N
MW260.33 g/mol
LogP2.18
Rot. Bonds4

About (3aR,6aS)-5-hydroxy-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

(3aR,6aS)-5-hydroxy-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (PubChem CID 22828466) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is (3aR,6aS)-5-hydroxy-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(3aR,6aS)-5-hydroxy-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
PubChem CID22828466
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name(3aR,6aS)-5-hydroxy-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESO=C1C[C@@H]2CC(O)C(COCc3ccccc3)[C@@H]2C1
InChIInChI=1S/C16H20O3/c17-13-6-12-7-16(18)15(14(12)8-13)10-19-9-11-4-2-1-3-5-11/h1-5,12,14-16,18H,6-10H2/t12-,14-,15?,16?/m1/s1
InChIKeyRKPSESCRGQZPII-WHPGWMBPSA-N
XLogP2.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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(4R,4aS,6S,7S,7aS)-6-hydroxy-4-methyl-7-(phenylmethoxymethyl)-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
CID 11254785
(3aR,4S,5S,6aS)-4-hydroxy-5-(5-phenylmethoxypentyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 22858624
4-(phenylmethoxymethyl)cyclopentane-1,2-diol
CID 12717277
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CID 11198614
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CID 168857190
trans-(1R,2R)-4-(phenylmethoxymethyl)cyclopentane-1,2-diamine
CID 57481680
5-phenylmethoxy-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
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2-fluoro-3-(phenylmethoxymethyl)cyclobutan-1-ol
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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-hydroxy-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The IUPAC name of (3aR,6aS)-5-hydroxy-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (CID 22828466) is (3aR,6aS)-5-hydroxy-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.
What is the SMILES notation for (3aR,6aS)-5-hydroxy-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The canonical SMILES for (3aR,6aS)-5-hydroxy-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is O=C1C[C@@H]2CC(O)C(COCc3ccccc3)[C@@H]2C1.
What is the InChIKey of (3aR,6aS)-5-hydroxy-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The InChIKey is RKPSESCRGQZPII-WHPGWMBPSA-N. The full InChI is InChI=1S/C16H20O3/c17-13-6-12-7-16(18)15(14(12)8-13)10-19-9-11-4-2-1-3-5-11/h1-5,12,14-16,18H,6-10H2/t12-,14-,15?,16?/m1/s1.
What are the key properties of (3aR,6aS)-5-hydroxy-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
(3aR,6aS)-5-hydroxy-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one has a molecular weight of 260.33 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-hydroxy-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is sourced from PubChem (CID 22828466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).