(1R,7R,8S,12S,13S,15R)-13,15-diacetyloxy-1,8,12,16,16-pentamethyl-5,19-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-7-carboxylic acid

C27H36O10 — CID 6708640

IUPAC(1R,7R,8S,12S,13S,15R)-13,15-diacetyloxy-1,8,12,16,16-pentamethyl-5,19-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-7-carboxylic acid
SMILESCC(=O)O[C@H]1C[C@@H](OC(C)=O)C(C)(C)C2CC(=O)[C@]3(C)C(CC[C@@]4(C)[C@H](C(=O)O)OC(=O)C5OC543)[C@]21C
InChIInChI=1S/C27H36O10/c1-12(28)34-17-11-18(35-13(2)29)25(6)14-8-9-24(5)19(21(31)32)36-22(33)20-27(24,37-20)26(14,7)16(30)10-15(25)23(17,3)4/h14-15,17-20H,8-11H2,1-7H3,(H,31,32)/t14?,15?,17-,18+,19+,20?,24+,25-,26+,27?/m1/s1
InChIKeyWROKSYFOSDWFHL-UQVLWQGYSA-N
MW520.58 g/mol
LogP2.45
Rot. Bonds3

About (1R,7R,8S,12S,13S,15R)-13,15-diacetyloxy-1,8,12,16,16-pentamethyl-5,19-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-7-carboxylic acid

(1R,7R,8S,12S,13S,15R)-13,15-diacetyloxy-1,8,12,16,16-pentamethyl-5,19-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-7-carboxylic acid (PubChem CID 6708640) has the molecular formula C27H36O10 and a molecular weight of 520.58 g/mol. Its IUPAC name is (1R,7R,8S,12S,13S,15R)-13,15-diacetyloxy-1,8,12,16,16-pentamethyl-5,19-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-7-carboxylic acid.

Molecular Properties

Compound Name(1R,7R,8S,12S,13S,15R)-13,15-diacetyloxy-1,8,12,16,16-pentamethyl-5,19-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-7-carboxylic acid
PubChem CID6708640
Molecular FormulaC27H36O10
Molecular Weight520.58 g/mol
Exact Mass520.23
IUPAC Name(1R,7R,8S,12S,13S,15R)-13,15-diacetyloxy-1,8,12,16,16-pentamethyl-5,19-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-7-carboxylic acid
SMILESCC(=O)O[C@H]1C[C@@H](OC(C)=O)C(C)(C)C2CC(=O)[C@]3(C)C(CC[C@@]4(C)[C@H](C(=O)O)OC(=O)C5OC543)[C@]21C
InChIInChI=1S/C27H36O10/c1-12(28)34-17-11-18(35-13(2)29)25(6)14-8-9-24(5)19(21(31)32)36-22(33)20-27(24,37-20)26(14,7)16(30)10-15(25)23(17,3)4/h14-15,17-20H,8-11H2,1-7H3,(H,31,32)/t14?,15?,17-,18+,19+,20?,24+,25-,26+,27?/m1/s1
InChIKeyWROKSYFOSDWFHL-UQVLWQGYSA-N
XLogP2.45
TPSA145.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,7R,8S,12S,13S,15R)-13,15-diacetyloxy-1,8,12,16,16-pentamethyl-5,19-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,7R,8S,12S,13S,15R)-13,15-diacetyloxy-1,8,12,16,16-pentamethyl-5,19-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-7-carboxylic acid?
The IUPAC name of (1R,7R,8S,12S,13S,15R)-13,15-diacetyloxy-1,8,12,16,16-pentamethyl-5,19-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-7-carboxylic acid (CID 6708640) is (1R,7R,8S,12S,13S,15R)-13,15-diacetyloxy-1,8,12,16,16-pentamethyl-5,19-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-7-carboxylic acid.
What is the SMILES notation for (1R,7R,8S,12S,13S,15R)-13,15-diacetyloxy-1,8,12,16,16-pentamethyl-5,19-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-7-carboxylic acid?
The canonical SMILES for (1R,7R,8S,12S,13S,15R)-13,15-diacetyloxy-1,8,12,16,16-pentamethyl-5,19-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-7-carboxylic acid is CC(=O)O[C@H]1C[C@@H](OC(C)=O)C(C)(C)C2CC(=O)[C@]3(C)C(CC[C@@]4(C)[C@H](C(=O)O)OC(=O)C5OC543)[C@]21C.
What is the InChIKey of (1R,7R,8S,12S,13S,15R)-13,15-diacetyloxy-1,8,12,16,16-pentamethyl-5,19-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-7-carboxylic acid?
The InChIKey is WROKSYFOSDWFHL-UQVLWQGYSA-N. The full InChI is InChI=1S/C27H36O10/c1-12(28)34-17-11-18(35-13(2)29)25(6)14-8-9-24(5)19(21(31)32)36-22(33)20-27(24,37-20)26(14,7)16(30)10-15(25)23(17,3)4/h14-15,17-20H,8-11H2,1-7H3,(H,31,32)/t14?,15?,17-,18+,19+,20?,24+,25-,26+,27?/m1/s1.
What are the key properties of (1R,7R,8S,12S,13S,15R)-13,15-diacetyloxy-1,8,12,16,16-pentamethyl-5,19-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-7-carboxylic acid?
(1R,7R,8S,12S,13S,15R)-13,15-diacetyloxy-1,8,12,16,16-pentamethyl-5,19-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-7-carboxylic acid has a molecular weight of 520.58 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7R,8S,12S,13S,15R)-13,15-diacetyloxy-1,8,12,16,16-pentamethyl-5,19-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-7-carboxylic acid is sourced from PubChem (CID 6708640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).