2-[(2'S,3R,4S,4aS,5S,6R,7R,8R,8aS)-3,6-diacetyloxy-4-(acetyloxymethyl)-5-hydroxy-2',4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl acetate

C28H44O10 — CID 122187006

IUPAC2-[(2'S,3R,4S,4aS,5S,6R,7R,8R,8aS)-3,6-diacetyloxy-4-(acetyloxymethyl)-5-hydroxy-2',4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl acetate
SMILESCC(=O)OCC[C@]1(C)CC[C@@]2(O1)[C@H](C)[C@@H](OC(C)=O)[C@@H](O)[C@H]1[C@@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@@]12C
InChIInChI=1S/C28H44O10/c1-16-23(37-20(5)32)22(33)24-26(7,15-35-18(3)30)21(36-19(4)31)9-10-27(24,8)28(16)12-11-25(6,38-28)13-14-34-17(2)29/h16,21-24,33H,9-15H2,1-8H3/t16-,21-,22-,23-,24+,25+,26+,27+,28-/m1/s1
InChIKeyNPFWBFIZSVVMRR-BZQYOABPSA-N
MW540.65 g/mol
LogP3.11
Rot. Bonds7

About 2-[(2'S,3R,4S,4aS,5S,6R,7R,8R,8aS)-3,6-diacetyloxy-4-(acetyloxymethyl)-5-hydroxy-2',4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl acetate

2-[(2'S,3R,4S,4aS,5S,6R,7R,8R,8aS)-3,6-diacetyloxy-4-(acetyloxymethyl)-5-hydroxy-2',4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl acetate (PubChem CID 122187006) has the molecular formula C28H44O10 and a molecular weight of 540.65 g/mol. Its IUPAC name is 2-[(2'S,3R,4S,4aS,5S,6R,7R,8R,8aS)-3,6-diacetyloxy-4-(acetyloxymethyl)-5-hydroxy-2',4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl acetate.

Molecular Properties

Compound Name2-[(2'S,3R,4S,4aS,5S,6R,7R,8R,8aS)-3,6-diacetyloxy-4-(acetyloxymethyl)-5-hydroxy-2',4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl acetate
PubChem CID122187006
Molecular FormulaC28H44O10
Molecular Weight540.65 g/mol
Exact Mass540.29
IUPAC Name2-[(2'S,3R,4S,4aS,5S,6R,7R,8R,8aS)-3,6-diacetyloxy-4-(acetyloxymethyl)-5-hydroxy-2',4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl acetate
SMILESCC(=O)OCC[C@]1(C)CC[C@@]2(O1)[C@H](C)[C@@H](OC(C)=O)[C@@H](O)[C@H]1[C@@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@@]12C
InChIInChI=1S/C28H44O10/c1-16-23(37-20(5)32)22(33)24-26(7,15-35-18(3)30)21(36-19(4)31)9-10-27(24,8)28(16)12-11-25(6,38-28)13-14-34-17(2)29/h16,21-24,33H,9-15H2,1-8H3/t16-,21-,22-,23-,24+,25+,26+,27+,28-/m1/s1
InChIKeyNPFWBFIZSVVMRR-BZQYOABPSA-N
XLogP3.11
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.65
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[(2'S,3R,4S,4aS,5S,6R,7R,8R,8aS)-3,6-diacetyloxy-4-(acetyloxymethyl)-5-hydroxy-2',4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2'S,3R,4S,4aS,5S,6R,7R,8R,8aS)-3,6-diacetyloxy-4-(acetyloxymethyl)-5-hydroxy-2',4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl acetate?
The IUPAC name of 2-[(2'S,3R,4S,4aS,5S,6R,7R,8R,8aS)-3,6-diacetyloxy-4-(acetyloxymethyl)-5-hydroxy-2',4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl acetate (CID 122187006) is 2-[(2'S,3R,4S,4aS,5S,6R,7R,8R,8aS)-3,6-diacetyloxy-4-(acetyloxymethyl)-5-hydroxy-2',4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl acetate.
What is the SMILES notation for 2-[(2'S,3R,4S,4aS,5S,6R,7R,8R,8aS)-3,6-diacetyloxy-4-(acetyloxymethyl)-5-hydroxy-2',4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl acetate?
The canonical SMILES for 2-[(2'S,3R,4S,4aS,5S,6R,7R,8R,8aS)-3,6-diacetyloxy-4-(acetyloxymethyl)-5-hydroxy-2',4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl acetate is CC(=O)OCC[C@]1(C)CC[C@@]2(O1)[C@H](C)[C@@H](OC(C)=O)[C@@H](O)[C@H]1[C@@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@@]12C.
What is the InChIKey of 2-[(2'S,3R,4S,4aS,5S,6R,7R,8R,8aS)-3,6-diacetyloxy-4-(acetyloxymethyl)-5-hydroxy-2',4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl acetate?
The InChIKey is NPFWBFIZSVVMRR-BZQYOABPSA-N. The full InChI is InChI=1S/C28H44O10/c1-16-23(37-20(5)32)22(33)24-26(7,15-35-18(3)30)21(36-19(4)31)9-10-27(24,8)28(16)12-11-25(6,38-28)13-14-34-17(2)29/h16,21-24,33H,9-15H2,1-8H3/t16-,21-,22-,23-,24+,25+,26+,27+,28-/m1/s1.
What are the key properties of 2-[(2'S,3R,4S,4aS,5S,6R,7R,8R,8aS)-3,6-diacetyloxy-4-(acetyloxymethyl)-5-hydroxy-2',4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl acetate?
2-[(2'S,3R,4S,4aS,5S,6R,7R,8R,8aS)-3,6-diacetyloxy-4-(acetyloxymethyl)-5-hydroxy-2',4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl acetate has a molecular weight of 540.65 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2'S,3R,4S,4aS,5S,6R,7R,8R,8aS)-3,6-diacetyloxy-4-(acetyloxymethyl)-5-hydroxy-2',4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl acetate is sourced from PubChem (CID 122187006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).