(2R,4'aR,5'S,6'R,6'aS,10'aR,10'bR)-6'-(acetyloxy)-4'a,6'a,10'b-trimethyl-5''-oxo-decahydro-1'H-dispiro[oxirane-2,7'-naphtho[2,1-b]pyran-3',3''-oxolane]-5'-yl 2-methylpropanoate

C26H38O8 — CID 45360158

IUPAC—
SMILESCC(=O)O[C@H]1[C@H](OC(=O)C(C)C)[C@]2(C)OC3(CC[C@]2(C)[C@H]2CCC[C@]4(CO4)[C@]12C)COC(=O)C3
InChIInChI=1S/C26H38O8/c1-15(2)21(29)33-20-19(32-16(3)27)23(5)17(8-7-9-26(23)14-31-26)22(4)10-11-25(34-24(20,22)6)12-18(28)30-13-25/h15,17,19-20H,7-14H2,1-6H3/t17-,19+,20+,22-,23+,24+,25?,26+/m1/s1
InChIKeyNLLJGJGLOHFJMI-FDPZVKDNSA-N
MW478.58 g/mol
LogP3.34
Rot. Bonds3

About (2R,4'aR,5'S,6'R,6'aS,10'aR,10'bR)-6'-(acetyloxy)-4'a,6'a,10'b-trimethyl-5''-oxo-decahydro-1'H-dispiro[oxirane-2,7'-naphtho[2,1-b]pyran-3',3''-oxolane]-5'-yl 2-methylpropanoate

(2R,4'aR,5'S,6'R,6'aS,10'aR,10'bR)-6'-(acetyloxy)-4'a,6'a,10'b-trimethyl-5''-oxo-decahydro-1'H-dispiro[oxirane-2,7'-naphtho[2,1-b]pyran-3',3''-oxolane]-5'-yl 2-methylpropanoate (PubChem CID 45360158) has the molecular formula C26H38O8 and a molecular weight of 478.58 g/mol.

Molecular Properties

Compound Name(2R,4'aR,5'S,6'R,6'aS,10'aR,10'bR)-6'-(acetyloxy)-4'a,6'a,10'b-trimethyl-5''-oxo-decahydro-1'H-dispiro[oxirane-2,7'-naphtho[2,1-b]pyran-3',3''-oxolane]-5'-yl 2-methylpropanoate
PubChem CID45360158
Molecular FormulaC26H38O8
Molecular Weight478.58 g/mol
Exact Mass478.26
IUPAC Name—
SMILESCC(=O)O[C@H]1[C@H](OC(=O)C(C)C)[C@]2(C)OC3(CC[C@]2(C)[C@H]2CCC[C@]4(CO4)[C@]12C)COC(=O)C3
InChIInChI=1S/C26H38O8/c1-15(2)21(29)33-20-19(32-16(3)27)23(5)17(8-7-9-26(23)14-31-26)22(4)10-11-25(34-24(20,22)6)12-18(28)30-13-25/h15,17,19-20H,7-14H2,1-6H3/t17-,19+,20+,22-,23+,24+,25?,26+/m1/s1
InChIKeyNLLJGJGLOHFJMI-FDPZVKDNSA-N
XLogP3.34
TPSA100.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,4'aR,5'S,6'R,6'aS,10'aR,10'bR)-6'-(acetyloxy)-4'a,6'a,10'b-trimethyl-5''-oxo-decahydro-1'H-dispiro[oxirane-2,7'-naphtho[2,1-b]pyran-3',3''-oxolane]-5'-yl 2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4'aR,5'S,6'R,6'aS,10'aR,10'bR)-6'-(acetyloxy)-4'a,6'a,10'b-trimethyl-5''-oxo-decahydro-1'H-dispiro[oxirane-2,7'-naphtho[2,1-b]pyran-3',3''-oxolane]-5'-yl 2-methylpropanoate?
The IUPAC name of (2R,4'aR,5'S,6'R,6'aS,10'aR,10'bR)-6'-(acetyloxy)-4'a,6'a,10'b-trimethyl-5''-oxo-decahydro-1'H-dispiro[oxirane-2,7'-naphtho[2,1-b]pyran-3',3''-oxolane]-5'-yl 2-methylpropanoate (CID 45360158) is not available.
What is the SMILES notation for (2R,4'aR,5'S,6'R,6'aS,10'aR,10'bR)-6'-(acetyloxy)-4'a,6'a,10'b-trimethyl-5''-oxo-decahydro-1'H-dispiro[oxirane-2,7'-naphtho[2,1-b]pyran-3',3''-oxolane]-5'-yl 2-methylpropanoate?
The canonical SMILES for (2R,4'aR,5'S,6'R,6'aS,10'aR,10'bR)-6'-(acetyloxy)-4'a,6'a,10'b-trimethyl-5''-oxo-decahydro-1'H-dispiro[oxirane-2,7'-naphtho[2,1-b]pyran-3',3''-oxolane]-5'-yl 2-methylpropanoate is CC(=O)O[C@H]1[C@H](OC(=O)C(C)C)[C@]2(C)OC3(CC[C@]2(C)[C@H]2CCC[C@]4(CO4)[C@]12C)COC(=O)C3.
What is the InChIKey of (2R,4'aR,5'S,6'R,6'aS,10'aR,10'bR)-6'-(acetyloxy)-4'a,6'a,10'b-trimethyl-5''-oxo-decahydro-1'H-dispiro[oxirane-2,7'-naphtho[2,1-b]pyran-3',3''-oxolane]-5'-yl 2-methylpropanoate?
The InChIKey is NLLJGJGLOHFJMI-FDPZVKDNSA-N. The full InChI is InChI=1S/C26H38O8/c1-15(2)21(29)33-20-19(32-16(3)27)23(5)17(8-7-9-26(23)14-31-26)22(4)10-11-25(34-24(20,22)6)12-18(28)30-13-25/h15,17,19-20H,7-14H2,1-6H3/t17-,19+,20+,22-,23+,24+,25?,26+/m1/s1.
What are the key properties of (2R,4'aR,5'S,6'R,6'aS,10'aR,10'bR)-6'-(acetyloxy)-4'a,6'a,10'b-trimethyl-5''-oxo-decahydro-1'H-dispiro[oxirane-2,7'-naphtho[2,1-b]pyran-3',3''-oxolane]-5'-yl 2-methylpropanoate?
(2R,4'aR,5'S,6'R,6'aS,10'aR,10'bR)-6'-(acetyloxy)-4'a,6'a,10'b-trimethyl-5''-oxo-decahydro-1'H-dispiro[oxirane-2,7'-naphtho[2,1-b]pyran-3',3''-oxolane]-5'-yl 2-methylpropanoate has a molecular weight of 478.58 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4'aR,5'S,6'R,6'aS,10'aR,10'bR)-6'-(acetyloxy)-4'a,6'a,10'b-trimethyl-5''-oxo-decahydro-1'H-dispiro[oxirane-2,7'-naphtho[2,1-b]pyran-3',3''-oxolane]-5'-yl 2-methylpropanoate is sourced from PubChem (CID 45360158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).