(1R,3aS,5S,6aS)-5-hydroxy-1-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

C11H16O2 — CID 45276483

IUPAC(1R,3aS,5S,6aS)-5-hydroxy-1-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESC=CC[C@H]1C(=O)C[C@@H]2C[C@H](O)C[C@@H]21
InChIInChI=1S/C11H16O2/c1-2-3-9-10-6-8(12)4-7(10)5-11(9)13/h2,7-10,12H,1,3-6H2/t7-,8-,9+,10-/m0/s1
InChIKeyKSBOJOBJGKKBLB-QEYWKRMJSA-N
MW180.25 g/mol
LogP1.54
Rot. Bonds2

About (1R,3aS,5S,6aS)-5-hydroxy-1-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

(1R,3aS,5S,6aS)-5-hydroxy-1-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (PubChem CID 45276483) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (1R,3aS,5S,6aS)-5-hydroxy-1-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(1R,3aS,5S,6aS)-5-hydroxy-1-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
PubChem CID45276483
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(1R,3aS,5S,6aS)-5-hydroxy-1-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESC=CC[C@H]1C(=O)C[C@@H]2C[C@H](O)C[C@@H]21
InChIInChI=1S/C11H16O2/c1-2-3-9-10-6-8(12)4-7(10)5-11(9)13/h2,7-10,12H,1,3-6H2/t7-,8-,9+,10-/m0/s1
InChIKeyKSBOJOBJGKKBLB-QEYWKRMJSA-N
XLogP1.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,3aS,4R,5R,6aS)-5-hydroxy-1,4-bis(prop-2-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 90682016
(1S,3aR,5R,6R,6aS)-5-hydroxy-1,6-bis(prop-2-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 90682017
1-[(1S,3S,3aR,3bS,6aR,7aS)-3-hydroxy-1-prop-2-enyl-1,2,3,3a,3b,4,6a,7-octahydrocyclopenta[a]pentalen-7a-yl]ethanone
CID 101216580
(1R,3aS,5S,6aS)-5-hydroxy-1-(3-methylbut-2-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 45276484
(3aS,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 11140076
(3aS,4S,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 13038035
(3aS,4R,5R,6aR)-5-hydroxy-4-[(E)-9-hydroxynon-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 22822059
(3aS,4R,5R,6aR)-5-hydroxy-4-[(E)-8-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 22822060
(1R,2R,5S,6R,7S)-5-(hydroxymethyl)tricyclo[5.2.1.02,6]dec-8-en-3-one
CID 25112089
4-Hydroxytricyclo[5.2.1.02,6]dec-8-en-3-one
CID 54403883
(3aS,4R,5R,6aR)-5-hydroxy-4-(9-hydroxynon-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 56631924
(3aS,4R,5R,6aR)-5-hydroxy-4-(8-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 56635542

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,5S,6aS)-5-hydroxy-1-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The IUPAC name of (1R,3aS,5S,6aS)-5-hydroxy-1-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (CID 45276483) is (1R,3aS,5S,6aS)-5-hydroxy-1-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.
What is the SMILES notation for (1R,3aS,5S,6aS)-5-hydroxy-1-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The canonical SMILES for (1R,3aS,5S,6aS)-5-hydroxy-1-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is C=CC[C@H]1C(=O)C[C@@H]2C[C@H](O)C[C@@H]21.
What is the InChIKey of (1R,3aS,5S,6aS)-5-hydroxy-1-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The InChIKey is KSBOJOBJGKKBLB-QEYWKRMJSA-N. The full InChI is InChI=1S/C11H16O2/c1-2-3-9-10-6-8(12)4-7(10)5-11(9)13/h2,7-10,12H,1,3-6H2/t7-,8-,9+,10-/m0/s1.
What are the key properties of (1R,3aS,5S,6aS)-5-hydroxy-1-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
(1R,3aS,5S,6aS)-5-hydroxy-1-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one has a molecular weight of 180.25 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,5S,6aS)-5-hydroxy-1-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is sourced from PubChem (CID 45276483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).