[5-[(4S,4aR,5S,6R,8aS)-4,6-diacetyloxy-5-(acetyloxymethyl)-2,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-hydroxy-3-methylpentyl] acetate

C28H42O10 — CID 122187009

IUPAC[5-[(4S,4aR,5S,6R,8aS)-4,6-diacetyloxy-5-(acetyloxymethyl)-2,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-hydroxy-3-methylpentyl] acetate
SMILESCC(=O)OCCC(C)(O)CCC1=C(C)C(=O)[C@@H](OC(C)=O)[C@H]2[C@@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@]12C
InChIInChI=1S/C28H42O10/c1-16-21(9-11-26(6,34)13-14-35-17(2)29)27(7)12-10-22(37-19(4)31)28(8,15-36-18(3)30)25(27)24(23(16)33)38-20(5)32/h22,24-25,34H,9-15H2,1-8H3/t22-,24-,25-,26?,27-,28+/m1/s1
InChIKeyWZQVRGPPHJPVQI-CQXIVQJKSA-N
MW538.63 g/mol
LogP3.22
Rot. Bonds10

About [5-[(4S,4aR,5S,6R,8aS)-4,6-diacetyloxy-5-(acetyloxymethyl)-2,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-hydroxy-3-methylpentyl] acetate

[5-[(4S,4aR,5S,6R,8aS)-4,6-diacetyloxy-5-(acetyloxymethyl)-2,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-hydroxy-3-methylpentyl] acetate (PubChem CID 122187009) has the molecular formula C28H42O10 and a molecular weight of 538.63 g/mol. Its IUPAC name is [5-[(4S,4aR,5S,6R,8aS)-4,6-diacetyloxy-5-(acetyloxymethyl)-2,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-hydroxy-3-methylpentyl] acetate.

Molecular Properties

Compound Name[5-[(4S,4aR,5S,6R,8aS)-4,6-diacetyloxy-5-(acetyloxymethyl)-2,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-hydroxy-3-methylpentyl] acetate
PubChem CID122187009
Molecular FormulaC28H42O10
Molecular Weight538.63 g/mol
Exact Mass538.28
IUPAC Name[5-[(4S,4aR,5S,6R,8aS)-4,6-diacetyloxy-5-(acetyloxymethyl)-2,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-hydroxy-3-methylpentyl] acetate
SMILESCC(=O)OCCC(C)(O)CCC1=C(C)C(=O)[C@@H](OC(C)=O)[C@H]2[C@@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@]12C
InChIInChI=1S/C28H42O10/c1-16-21(9-11-26(6,34)13-14-35-17(2)29)27(7)12-10-22(37-19(4)31)28(8,15-36-18(3)30)25(27)24(23(16)33)38-20(5)32/h22,24-25,34H,9-15H2,1-8H3/t22-,24-,25-,26?,27-,28+/m1/s1
InChIKeyWZQVRGPPHJPVQI-CQXIVQJKSA-N
XLogP3.22
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.63
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [5-[(4S,4aR,5S,6R,8aS)-4,6-diacetyloxy-5-(acetyloxymethyl)-2,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-hydroxy-3-methylpentyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[(4S,4aR,5S,6R,8aS)-4,6-diacetyloxy-5-(acetyloxymethyl)-2,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-hydroxy-3-methylpentyl] acetate?
The IUPAC name of [5-[(4S,4aR,5S,6R,8aS)-4,6-diacetyloxy-5-(acetyloxymethyl)-2,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-hydroxy-3-methylpentyl] acetate (CID 122187009) is [5-[(4S,4aR,5S,6R,8aS)-4,6-diacetyloxy-5-(acetyloxymethyl)-2,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-hydroxy-3-methylpentyl] acetate.
What is the SMILES notation for [5-[(4S,4aR,5S,6R,8aS)-4,6-diacetyloxy-5-(acetyloxymethyl)-2,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-hydroxy-3-methylpentyl] acetate?
The canonical SMILES for [5-[(4S,4aR,5S,6R,8aS)-4,6-diacetyloxy-5-(acetyloxymethyl)-2,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-hydroxy-3-methylpentyl] acetate is CC(=O)OCCC(C)(O)CCC1=C(C)C(=O)[C@@H](OC(C)=O)[C@H]2[C@@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@]12C.
What is the InChIKey of [5-[(4S,4aR,5S,6R,8aS)-4,6-diacetyloxy-5-(acetyloxymethyl)-2,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-hydroxy-3-methylpentyl] acetate?
The InChIKey is WZQVRGPPHJPVQI-CQXIVQJKSA-N. The full InChI is InChI=1S/C28H42O10/c1-16-21(9-11-26(6,34)13-14-35-17(2)29)27(7)12-10-22(37-19(4)31)28(8,15-36-18(3)30)25(27)24(23(16)33)38-20(5)32/h22,24-25,34H,9-15H2,1-8H3/t22-,24-,25-,26?,27-,28+/m1/s1.
What are the key properties of [5-[(4S,4aR,5S,6R,8aS)-4,6-diacetyloxy-5-(acetyloxymethyl)-2,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-hydroxy-3-methylpentyl] acetate?
[5-[(4S,4aR,5S,6R,8aS)-4,6-diacetyloxy-5-(acetyloxymethyl)-2,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-hydroxy-3-methylpentyl] acetate has a molecular weight of 538.63 g/mol, XLogP of 3.22, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4S,4aR,5S,6R,8aS)-4,6-diacetyloxy-5-(acetyloxymethyl)-2,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-hydroxy-3-methylpentyl] acetate is sourced from PubChem (CID 122187009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).