3'',3'',6''A,7,7,8'',10''B-Heptamethyl-decahydro-1''H-dispiro[1,6-dioxepane-3,2'-oxolane-5',7''-naphtho[2,1-D][1,3]dioxine]

C26H44O5 — CID 20975230

IUPAC—
SMILESC[C@@H]1CCC2[C@]3(C)COC(C)(C)O[C@H]3CC[C@]2(C)[C@@]12CCC1(CCOC(C)(C)OC1)O2
InChIInChI=1S/C26H44O5/c1-18-8-9-19-23(6)16-28-22(4,5)30-20(23)10-11-24(19,7)26(18)13-12-25(31-26)14-15-27-21(2,3)29-17-25/h18-20H,8-17H2,1-7H3/t18-,19?,20+,23+,24+,25?,26-/m1/s1
InChIKeyJPCPUGHXRFGTIL-WHKVYDEPSA-N
MW436.63 g/mol
LogP5.45
Rot. Bonds

About 3'',3'',6''A,7,7,8'',10''B-Heptamethyl-decahydro-1''H-dispiro[1,6-dioxepane-3,2'-oxolane-5',7''-naphtho[2,1-D][1,3]dioxine]

3'',3'',6''A,7,7,8'',10''B-Heptamethyl-decahydro-1''H-dispiro[1,6-dioxepane-3,2'-oxolane-5',7''-naphtho[2,1-D][1,3]dioxine] (PubChem CID 20975230) has the molecular formula C26H44O5 and a molecular weight of 436.63 g/mol.

Molecular Properties

Compound Name3'',3'',6''A,7,7,8'',10''B-Heptamethyl-decahydro-1''H-dispiro[1,6-dioxepane-3,2'-oxolane-5',7''-naphtho[2,1-D][1,3]dioxine]
PubChem CID20975230
Molecular FormulaC26H44O5
Molecular Weight436.63 g/mol
Exact Mass436.32
IUPAC Name—
SMILESC[C@@H]1CCC2[C@]3(C)COC(C)(C)O[C@H]3CC[C@]2(C)[C@@]12CCC1(CCOC(C)(C)OC1)O2
InChIInChI=1S/C26H44O5/c1-18-8-9-19-23(6)16-28-22(4,5)30-20(23)10-11-24(19,7)26(18)13-12-25(31-26)14-15-27-21(2,3)29-17-25/h18-20H,8-17H2,1-7H3/t18-,19?,20+,23+,24+,25?,26-/m1/s1
InChIKeyJPCPUGHXRFGTIL-WHKVYDEPSA-N
XLogP5.45
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.63
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3'',3'',6''A,7,7,8'',10''B-Heptamethyl-decahydro-1''H-dispiro[1,6-dioxepane-3,2'-oxolane-5',7''-naphtho[2,1-D][1,3]dioxine] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3'',3'',6''A,7,7,8'',10''B-Heptamethyl-decahydro-1''H-dispiro[1,6-dioxepane-3,2'-oxolane-5',7''-naphtho[2,1-D][1,3]dioxine]?
The IUPAC name of 3'',3'',6''A,7,7,8'',10''B-Heptamethyl-decahydro-1''H-dispiro[1,6-dioxepane-3,2'-oxolane-5',7''-naphtho[2,1-D][1,3]dioxine] (CID 20975230) is not available.
What is the SMILES notation for 3'',3'',6''A,7,7,8'',10''B-Heptamethyl-decahydro-1''H-dispiro[1,6-dioxepane-3,2'-oxolane-5',7''-naphtho[2,1-D][1,3]dioxine]?
The canonical SMILES for 3'',3'',6''A,7,7,8'',10''B-Heptamethyl-decahydro-1''H-dispiro[1,6-dioxepane-3,2'-oxolane-5',7''-naphtho[2,1-D][1,3]dioxine] is C[C@@H]1CCC2[C@]3(C)COC(C)(C)O[C@H]3CC[C@]2(C)[C@@]12CCC1(CCOC(C)(C)OC1)O2.
What is the InChIKey of 3'',3'',6''A,7,7,8'',10''B-Heptamethyl-decahydro-1''H-dispiro[1,6-dioxepane-3,2'-oxolane-5',7''-naphtho[2,1-D][1,3]dioxine]?
The InChIKey is JPCPUGHXRFGTIL-WHKVYDEPSA-N. The full InChI is InChI=1S/C26H44O5/c1-18-8-9-19-23(6)16-28-22(4,5)30-20(23)10-11-24(19,7)26(18)13-12-25(31-26)14-15-27-21(2,3)29-17-25/h18-20H,8-17H2,1-7H3/t18-,19?,20+,23+,24+,25?,26-/m1/s1.
What are the key properties of 3'',3'',6''A,7,7,8'',10''B-Heptamethyl-decahydro-1''H-dispiro[1,6-dioxepane-3,2'-oxolane-5',7''-naphtho[2,1-D][1,3]dioxine]?
3'',3'',6''A,7,7,8'',10''B-Heptamethyl-decahydro-1''H-dispiro[1,6-dioxepane-3,2'-oxolane-5',7''-naphtho[2,1-D][1,3]dioxine] has a molecular weight of 436.63 g/mol, XLogP of 5.45, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3'',3'',6''A,7,7,8'',10''B-Heptamethyl-decahydro-1''H-dispiro[1,6-dioxepane-3,2'-oxolane-5',7''-naphtho[2,1-D][1,3]dioxine] is sourced from PubChem (CID 20975230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).