(3aR,6aS)-3a-hydroxy-3,4,6a-trimethyl-2-propan-2-yloxy-5,6-dihydro-4H-pentalen-1-one

C14H22O3 — CID 101173891

IUPAC(3aR,6aS)-3a-hydroxy-3,4,6a-trimethyl-2-propan-2-yloxy-5,6-dihydro-4H-pentalen-1-one
SMILESCC1=C(OC(C)C)C(=O)[C@@]2(C)CCC(C)[C@@]12O
InChIInChI=1S/C14H22O3/c1-8(2)17-11-10(4)14(16)9(3)6-7-13(14,5)12(11)15/h8-9,16H,6-7H2,1-5H3/t9?,13-,14-/m1/s1
InChIKeyDHLMWBMSTZSEHO-AVHHSYQXSA-N
MW238.33 g/mol
LogP2.44
Rot. Bonds2

About (3aR,6aS)-3a-hydroxy-3,4,6a-trimethyl-2-propan-2-yloxy-5,6-dihydro-4H-pentalen-1-one

(3aR,6aS)-3a-hydroxy-3,4,6a-trimethyl-2-propan-2-yloxy-5,6-dihydro-4H-pentalen-1-one (PubChem CID 101173891) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (3aR,6aS)-3a-hydroxy-3,4,6a-trimethyl-2-propan-2-yloxy-5,6-dihydro-4H-pentalen-1-one.

Molecular Properties

Compound Name(3aR,6aS)-3a-hydroxy-3,4,6a-trimethyl-2-propan-2-yloxy-5,6-dihydro-4H-pentalen-1-one
PubChem CID101173891
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(3aR,6aS)-3a-hydroxy-3,4,6a-trimethyl-2-propan-2-yloxy-5,6-dihydro-4H-pentalen-1-one
SMILESCC1=C(OC(C)C)C(=O)[C@@]2(C)CCC(C)[C@@]12O
InChIInChI=1S/C14H22O3/c1-8(2)17-11-10(4)14(16)9(3)6-7-13(14,5)12(11)15/h8-9,16H,6-7H2,1-5H3/t9?,13-,14-/m1/s1
InChIKeyDHLMWBMSTZSEHO-AVHHSYQXSA-N
XLogP2.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3a-hydroxy-3,4,6a-trimethyl-2-propan-2-yloxy-5,6-dihydro-4H-pentalen-1-one?
The IUPAC name of (3aR,6aS)-3a-hydroxy-3,4,6a-trimethyl-2-propan-2-yloxy-5,6-dihydro-4H-pentalen-1-one (CID 101173891) is (3aR,6aS)-3a-hydroxy-3,4,6a-trimethyl-2-propan-2-yloxy-5,6-dihydro-4H-pentalen-1-one.
What is the SMILES notation for (3aR,6aS)-3a-hydroxy-3,4,6a-trimethyl-2-propan-2-yloxy-5,6-dihydro-4H-pentalen-1-one?
The canonical SMILES for (3aR,6aS)-3a-hydroxy-3,4,6a-trimethyl-2-propan-2-yloxy-5,6-dihydro-4H-pentalen-1-one is CC1=C(OC(C)C)C(=O)[C@@]2(C)CCC(C)[C@@]12O.
What is the InChIKey of (3aR,6aS)-3a-hydroxy-3,4,6a-trimethyl-2-propan-2-yloxy-5,6-dihydro-4H-pentalen-1-one?
The InChIKey is DHLMWBMSTZSEHO-AVHHSYQXSA-N. The full InChI is InChI=1S/C14H22O3/c1-8(2)17-11-10(4)14(16)9(3)6-7-13(14,5)12(11)15/h8-9,16H,6-7H2,1-5H3/t9?,13-,14-/m1/s1.
What are the key properties of (3aR,6aS)-3a-hydroxy-3,4,6a-trimethyl-2-propan-2-yloxy-5,6-dihydro-4H-pentalen-1-one?
(3aR,6aS)-3a-hydroxy-3,4,6a-trimethyl-2-propan-2-yloxy-5,6-dihydro-4H-pentalen-1-one has a molecular weight of 238.33 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-3a-hydroxy-3,4,6a-trimethyl-2-propan-2-yloxy-5,6-dihydro-4H-pentalen-1-one is sourced from PubChem (CID 101173891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).