(3a,4,9,10,11-pentaacetyloxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl) acetate

C32H46O12 — CID 73228153

IUPAC(3a,4,9,10,11-pentaacetyloxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl) acetate
SMILESCC(=O)OC1C(C)=CC2C(OC(C)=O)C(C)CC2(OC(C)=O)C(OC(C)=O)C(C)C=CC(C)(C)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C32H46O12/c1-16-12-13-31(10,11)30(43-23(8)37)28(41-21(6)35)27(40-20(5)34)17(2)14-25-26(39-19(4)33)18(3)15-32(25,44-24(9)38)29(16)42-22(7)36/h12-14,16,18,25-30H,15H2,1-11H3
InChIKeyVZVWCXPXOSVWOB-UHFFFAOYSA-N
MW622.71 g/mol
LogP3.78
Rot. Bonds6

About (3a,4,9,10,11-pentaacetyloxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl) acetate

(3a,4,9,10,11-pentaacetyloxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl) acetate (PubChem CID 73228153) has the molecular formula C32H46O12 and a molecular weight of 622.71 g/mol. Its IUPAC name is (3a,4,9,10,11-pentaacetyloxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl) acetate.

Molecular Properties

Compound Name(3a,4,9,10,11-pentaacetyloxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl) acetate
PubChem CID73228153
Molecular FormulaC32H46O12
Molecular Weight622.71 g/mol
Exact Mass622.30
IUPAC Name(3a,4,9,10,11-pentaacetyloxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl) acetate
SMILESCC(=O)OC1C(C)=CC2C(OC(C)=O)C(C)CC2(OC(C)=O)C(OC(C)=O)C(C)C=CC(C)(C)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C32H46O12/c1-16-12-13-31(10,11)30(43-23(8)37)28(41-21(6)35)27(40-20(5)34)17(2)14-25-26(39-19(4)33)18(3)15-32(25,44-24(9)38)29(16)42-22(7)36/h12-14,16,18,25-30H,15H2,1-11H3
InChIKeyVZVWCXPXOSVWOB-UHFFFAOYSA-N
XLogP3.78
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.71
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3a,4,9,10,11-pentaacetyloxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl) acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3a,4,9,10,11-pentaacetyloxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl) acetate?
The IUPAC name of (3a,4,9,10,11-pentaacetyloxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl) acetate (CID 73228153) is (3a,4,9,10,11-pentaacetyloxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl) acetate.
What is the SMILES notation for (3a,4,9,10,11-pentaacetyloxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl) acetate?
The canonical SMILES for (3a,4,9,10,11-pentaacetyloxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl) acetate is CC(=O)OC1C(C)=CC2C(OC(C)=O)C(C)CC2(OC(C)=O)C(OC(C)=O)C(C)C=CC(C)(C)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of (3a,4,9,10,11-pentaacetyloxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl) acetate?
The InChIKey is VZVWCXPXOSVWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46O12/c1-16-12-13-31(10,11)30(43-23(8)37)28(41-21(6)35)27(40-20(5)34)17(2)14-25-26(39-19(4)33)18(3)15-32(25,44-24(9)38)29(16)42-22(7)36/h12-14,16,18,25-30H,15H2,1-11H3.
What are the key properties of (3a,4,9,10,11-pentaacetyloxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl) acetate?
(3a,4,9,10,11-pentaacetyloxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl) acetate has a molecular weight of 622.71 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3a,4,9,10,11-pentaacetyloxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl) acetate is sourced from PubChem (CID 73228153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).