(2S,5'aR,7'aR,11'aR,11'bR)-5',5',6,7,7'a,9',11'b-heptamethylspiro[3H-furo[3,2-c]pyran-2,8'-6,7,11,11a-tetrahydro-5aH-benzo[g][2]benzoxepine]-3',4-dione

C27H34O5 — CID 127037734

IUPAC(2S,5'aR,7'aR,11'aR,11'bR)-5',5',6,7,7'a,9',11'b-heptamethylspiro[3H-furo[3,2-c]pyran-2,8'-6,7,11,11a-tetrahydro-5aH-benzo[g][2]benzoxepine]-3',4-dione
SMILESCC1=CC[C@@H]2[C@@]3(C)C=CC(=O)OC(C)(C)[C@@H]3CC[C@@]2(C)[C@]12Cc1c(c(C)c(C)oc1=O)O2
InChIInChI=1S/C27H34O5/c1-15-8-9-20-25(6)12-11-21(28)31-24(4,5)19(25)10-13-26(20,7)27(15)14-18-22(32-27)16(2)17(3)30-23(18)29/h8,11-12,19-20H,9-10,13-14H2,1-7H3/t19-,20+,25-,26+,27-/m0/s1
InChIKeyFJGNDLFUTLJNOP-YJHFSHLRSA-N
MW438.56 g/mol
LogP5.21
Rot. Bonds

About (2S,5'aR,7'aR,11'aR,11'bR)-5',5',6,7,7'a,9',11'b-heptamethylspiro[3H-furo[3,2-c]pyran-2,8'-6,7,11,11a-tetrahydro-5aH-benzo[g][2]benzoxepine]-3',4-dione

(2S,5'aR,7'aR,11'aR,11'bR)-5',5',6,7,7'a,9',11'b-heptamethylspiro[3H-furo[3,2-c]pyran-2,8'-6,7,11,11a-tetrahydro-5aH-benzo[g][2]benzoxepine]-3',4-dione (PubChem CID 127037734) has the molecular formula C27H34O5 and a molecular weight of 438.56 g/mol. Its IUPAC name is (2S,5'aR,7'aR,11'aR,11'bR)-5',5',6,7,7'a,9',11'b-heptamethylspiro[3H-furo[3,2-c]pyran-2,8'-6,7,11,11a-tetrahydro-5aH-benzo[g][2]benzoxepine]-3',4-dione.

Molecular Properties

Compound Name(2S,5'aR,7'aR,11'aR,11'bR)-5',5',6,7,7'a,9',11'b-heptamethylspiro[3H-furo[3,2-c]pyran-2,8'-6,7,11,11a-tetrahydro-5aH-benzo[g][2]benzoxepine]-3',4-dione
PubChem CID127037734
Molecular FormulaC27H34O5
Molecular Weight438.56 g/mol
Exact Mass438.24
IUPAC Name(2S,5'aR,7'aR,11'aR,11'bR)-5',5',6,7,7'a,9',11'b-heptamethylspiro[3H-furo[3,2-c]pyran-2,8'-6,7,11,11a-tetrahydro-5aH-benzo[g][2]benzoxepine]-3',4-dione
SMILESCC1=CC[C@@H]2[C@@]3(C)C=CC(=O)OC(C)(C)[C@@H]3CC[C@@]2(C)[C@]12Cc1c(c(C)c(C)oc1=O)O2
InChIInChI=1S/C27H34O5/c1-15-8-9-20-25(6)12-11-21(28)31-24(4,5)19(25)10-13-26(20,7)27(15)14-18-22(32-27)16(2)17(3)30-23(18)29/h8,11-12,19-20H,9-10,13-14H2,1-7H3/t19-,20+,25-,26+,27-/m0/s1
InChIKeyFJGNDLFUTLJNOP-YJHFSHLRSA-N
XLogP5.21
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.56
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,5'aR,7'aR,11'aR,11'bR)-5',5',6,7,7'a,9',11'b-heptamethylspiro[3H-furo[3,2-c]pyran-2,8'-6,7,11,11a-tetrahydro-5aH-benzo[g][2]benzoxepine]-3',4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5'aR,7'aR,11'aR,11'bR)-5',5',6,7,7'a,9',11'b-heptamethylspiro[3H-furo[3,2-c]pyran-2,8'-6,7,11,11a-tetrahydro-5aH-benzo[g][2]benzoxepine]-3',4-dione?
The IUPAC name of (2S,5'aR,7'aR,11'aR,11'bR)-5',5',6,7,7'a,9',11'b-heptamethylspiro[3H-furo[3,2-c]pyran-2,8'-6,7,11,11a-tetrahydro-5aH-benzo[g][2]benzoxepine]-3',4-dione (CID 127037734) is (2S,5'aR,7'aR,11'aR,11'bR)-5',5',6,7,7'a,9',11'b-heptamethylspiro[3H-furo[3,2-c]pyran-2,8'-6,7,11,11a-tetrahydro-5aH-benzo[g][2]benzoxepine]-3',4-dione.
What is the SMILES notation for (2S,5'aR,7'aR,11'aR,11'bR)-5',5',6,7,7'a,9',11'b-heptamethylspiro[3H-furo[3,2-c]pyran-2,8'-6,7,11,11a-tetrahydro-5aH-benzo[g][2]benzoxepine]-3',4-dione?
The canonical SMILES for (2S,5'aR,7'aR,11'aR,11'bR)-5',5',6,7,7'a,9',11'b-heptamethylspiro[3H-furo[3,2-c]pyran-2,8'-6,7,11,11a-tetrahydro-5aH-benzo[g][2]benzoxepine]-3',4-dione is CC1=CC[C@@H]2[C@@]3(C)C=CC(=O)OC(C)(C)[C@@H]3CC[C@@]2(C)[C@]12Cc1c(c(C)c(C)oc1=O)O2.
What is the InChIKey of (2S,5'aR,7'aR,11'aR,11'bR)-5',5',6,7,7'a,9',11'b-heptamethylspiro[3H-furo[3,2-c]pyran-2,8'-6,7,11,11a-tetrahydro-5aH-benzo[g][2]benzoxepine]-3',4-dione?
The InChIKey is FJGNDLFUTLJNOP-YJHFSHLRSA-N. The full InChI is InChI=1S/C27H34O5/c1-15-8-9-20-25(6)12-11-21(28)31-24(4,5)19(25)10-13-26(20,7)27(15)14-18-22(32-27)16(2)17(3)30-23(18)29/h8,11-12,19-20H,9-10,13-14H2,1-7H3/t19-,20+,25-,26+,27-/m0/s1.
What are the key properties of (2S,5'aR,7'aR,11'aR,11'bR)-5',5',6,7,7'a,9',11'b-heptamethylspiro[3H-furo[3,2-c]pyran-2,8'-6,7,11,11a-tetrahydro-5aH-benzo[g][2]benzoxepine]-3',4-dione?
(2S,5'aR,7'aR,11'aR,11'bR)-5',5',6,7,7'a,9',11'b-heptamethylspiro[3H-furo[3,2-c]pyran-2,8'-6,7,11,11a-tetrahydro-5aH-benzo[g][2]benzoxepine]-3',4-dione has a molecular weight of 438.56 g/mol, XLogP of 5.21, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5'aR,7'aR,11'aR,11'bR)-5',5',6,7,7'a,9',11'b-heptamethylspiro[3H-furo[3,2-c]pyran-2,8'-6,7,11,11a-tetrahydro-5aH-benzo[g][2]benzoxepine]-3',4-dione is sourced from PubChem (CID 127037734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).