(3aR,5S,8S,9R,11R,12aR)-5,12a-dihydroxy-2,5,8,9,11-pentamethyl-1,2,3a,4,6,7,8,9,10,11-decahydrocyclopenta[11]annulene-3,12-dione

C19H32O4 — CID 142484200

IUPAC(3aR,5S,8S,9R,11R,12aR)-5,12a-dihydroxy-2,5,8,9,11-pentamethyl-1,2,3a,4,6,7,8,9,10,11-decahydrocyclopenta[11]annulene-3,12-dione
SMILESCC1C[C@]2(O)C(=O)[C@H](C)C[C@@H](C)[C@@H](C)CC[C@](C)(O)C[C@H]2C1=O
InChIInChI=1S/C19H32O4/c1-11-6-7-18(5,22)10-15-16(20)14(4)9-19(15,23)17(21)13(3)8-12(11)2/h11-15,22-23H,6-10H2,1-5H3/t11-,12+,13+,14?,15-,18-,19+/m0/s1
InChIKeyONKZFTWJOPOKQL-RBWXJOSLSA-N
MW324.46 g/mol
LogP2.74
Rot. Bonds

About (3aR,5S,8S,9R,11R,12aR)-5,12a-dihydroxy-2,5,8,9,11-pentamethyl-1,2,3a,4,6,7,8,9,10,11-decahydrocyclopenta[11]annulene-3,12-dione

(3aR,5S,8S,9R,11R,12aR)-5,12a-dihydroxy-2,5,8,9,11-pentamethyl-1,2,3a,4,6,7,8,9,10,11-decahydrocyclopenta[11]annulene-3,12-dione (PubChem CID 142484200) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is (3aR,5S,8S,9R,11R,12aR)-5,12a-dihydroxy-2,5,8,9,11-pentamethyl-1,2,3a,4,6,7,8,9,10,11-decahydrocyclopenta[11]annulene-3,12-dione.

Molecular Properties

Compound Name(3aR,5S,8S,9R,11R,12aR)-5,12a-dihydroxy-2,5,8,9,11-pentamethyl-1,2,3a,4,6,7,8,9,10,11-decahydrocyclopenta[11]annulene-3,12-dione
PubChem CID142484200
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name(3aR,5S,8S,9R,11R,12aR)-5,12a-dihydroxy-2,5,8,9,11-pentamethyl-1,2,3a,4,6,7,8,9,10,11-decahydrocyclopenta[11]annulene-3,12-dione
SMILESCC1C[C@]2(O)C(=O)[C@H](C)C[C@@H](C)[C@@H](C)CC[C@](C)(O)C[C@H]2C1=O
InChIInChI=1S/C19H32O4/c1-11-6-7-18(5,22)10-15-16(20)14(4)9-19(15,23)17(21)13(3)8-12(11)2/h11-15,22-23H,6-10H2,1-5H3/t11-,12+,13+,14?,15-,18-,19+/m0/s1
InChIKeyONKZFTWJOPOKQL-RBWXJOSLSA-N
XLogP2.74
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aR,5S,8S,9R,11R,12aR)-5,12a-dihydroxy-2,5,8,9,11-pentamethyl-1,2,3a,4,6,7,8,9,10,11-decahydrocyclopenta[11]annulene-3,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,8S,9R,11R,12aR)-5,12a-dihydroxy-2,5,8,9,11-pentamethyl-1,2,3a,4,6,7,8,9,10,11-decahydrocyclopenta[11]annulene-3,12-dione?
The IUPAC name of (3aR,5S,8S,9R,11R,12aR)-5,12a-dihydroxy-2,5,8,9,11-pentamethyl-1,2,3a,4,6,7,8,9,10,11-decahydrocyclopenta[11]annulene-3,12-dione (CID 142484200) is (3aR,5S,8S,9R,11R,12aR)-5,12a-dihydroxy-2,5,8,9,11-pentamethyl-1,2,3a,4,6,7,8,9,10,11-decahydrocyclopenta[11]annulene-3,12-dione.
What is the SMILES notation for (3aR,5S,8S,9R,11R,12aR)-5,12a-dihydroxy-2,5,8,9,11-pentamethyl-1,2,3a,4,6,7,8,9,10,11-decahydrocyclopenta[11]annulene-3,12-dione?
The canonical SMILES for (3aR,5S,8S,9R,11R,12aR)-5,12a-dihydroxy-2,5,8,9,11-pentamethyl-1,2,3a,4,6,7,8,9,10,11-decahydrocyclopenta[11]annulene-3,12-dione is CC1C[C@]2(O)C(=O)[C@H](C)C[C@@H](C)[C@@H](C)CC[C@](C)(O)C[C@H]2C1=O.
What is the InChIKey of (3aR,5S,8S,9R,11R,12aR)-5,12a-dihydroxy-2,5,8,9,11-pentamethyl-1,2,3a,4,6,7,8,9,10,11-decahydrocyclopenta[11]annulene-3,12-dione?
The InChIKey is ONKZFTWJOPOKQL-RBWXJOSLSA-N. The full InChI is InChI=1S/C19H32O4/c1-11-6-7-18(5,22)10-15-16(20)14(4)9-19(15,23)17(21)13(3)8-12(11)2/h11-15,22-23H,6-10H2,1-5H3/t11-,12+,13+,14?,15-,18-,19+/m0/s1.
What are the key properties of (3aR,5S,8S,9R,11R,12aR)-5,12a-dihydroxy-2,5,8,9,11-pentamethyl-1,2,3a,4,6,7,8,9,10,11-decahydrocyclopenta[11]annulene-3,12-dione?
(3aR,5S,8S,9R,11R,12aR)-5,12a-dihydroxy-2,5,8,9,11-pentamethyl-1,2,3a,4,6,7,8,9,10,11-decahydrocyclopenta[11]annulene-3,12-dione has a molecular weight of 324.46 g/mol, XLogP of 2.74, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,8S,9R,11R,12aR)-5,12a-dihydroxy-2,5,8,9,11-pentamethyl-1,2,3a,4,6,7,8,9,10,11-decahydrocyclopenta[11]annulene-3,12-dione is sourced from PubChem (CID 142484200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).