(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;propane

C22H40O4 — CID 142484199

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;propane
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.CCC
InChIInChI=1S/C19H32O4.C3H8/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;1-3-2/h11-15,22-23H,6-10H2,1-5H3;3H2,1-2H3/t11-,12+,13+,14?,15-,18-,19+;/m0./s1
InChIKeyAVYHKHUQVOBYMI-PGLPWUPISA-N
MW368.56 g/mol
LogP4.16
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;propane

(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;propane (PubChem CID 142484199) has the molecular formula C22H40O4 and a molecular weight of 368.56 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;propane.

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;propane
PubChem CID142484199
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
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;propane
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.CCC
InChIInChI=1S/C19H32O4.C3H8/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;1-3-2/h11-15,22-23H,6-10H2,1-5H3;3H2,1-2H3/t11-,12+,13+,14?,15-,18-,19+;/m0./s1
InChIKeyAVYHKHUQVOBYMI-PGLPWUPISA-N
XLogP4.16
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.56
LogP ≤ 54.16
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;propane 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;propane?
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;propane (CID 142484199) 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;propane.
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;propane?
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;propane 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.CCC.
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;propane?
The InChIKey is AVYHKHUQVOBYMI-PGLPWUPISA-N. The full InChI is InChI=1S/C19H32O4.C3H8/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;1-3-2/h11-15,22-23H,6-10H2,1-5H3;3H2,1-2H3/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;propane?
(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;propane has a molecular weight of 368.56 g/mol, XLogP of 4.16, 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;propane is sourced from PubChem (CID 142484199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).