(2'R,6'R,9'R,12'R,13'S,18'R)-4',4'-dimethylspiro[1,3-dioxolane-2,14'-3,5-dioxapentacyclo[10.8.0.02,6.02,9.013,18]icos-1(20)-ene]

C22H32O4 — CID 101388555

IUPAC(2'R,6'R,9'R,12'R,13'S,18'R)-4',4'-dimethylspiro[1,3-dioxolane-2,14'-3,5-dioxapentacyclo[10.8.0.02,6.02,9.013,18]icos-1(20)-ene]
SMILESCC1(C)O[C@@H]2CC[C@H]3CC[C@H]4C(=CC[C@H]5CCCC6(OCCO6)[C@@H]54)[C@]32O1
InChIInChI=1S/C22H32O4/c1-20(2)25-18-10-7-15-6-8-16-17(22(15,18)26-20)9-5-14-4-3-11-21(19(14)16)23-12-13-24-21/h9,14-16,18-19H,3-8,10-13H2,1-2H3/t14-,15-,16+,18-,19+,22-/m1/s1
InChIKeyBREADQRFKSRWRA-CTITXYIYSA-N
MW360.49 g/mol
LogP4.19
Rot. Bonds

About (2'R,6'R,9'R,12'R,13'S,18'R)-4',4'-dimethylspiro[1,3-dioxolane-2,14'-3,5-dioxapentacyclo[10.8.0.02,6.02,9.013,18]icos-1(20)-ene]

(2'R,6'R,9'R,12'R,13'S,18'R)-4',4'-dimethylspiro[1,3-dioxolane-2,14'-3,5-dioxapentacyclo[10.8.0.02,6.02,9.013,18]icos-1(20)-ene] (PubChem CID 101388555) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is (2'R,6'R,9'R,12'R,13'S,18'R)-4',4'-dimethylspiro[1,3-dioxolane-2,14'-3,5-dioxapentacyclo[10.8.0.02,6.02,9.013,18]icos-1(20)-ene].

Molecular Properties

Compound Name(2'R,6'R,9'R,12'R,13'S,18'R)-4',4'-dimethylspiro[1,3-dioxolane-2,14'-3,5-dioxapentacyclo[10.8.0.02,6.02,9.013,18]icos-1(20)-ene]
PubChem CID101388555
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name(2'R,6'R,9'R,12'R,13'S,18'R)-4',4'-dimethylspiro[1,3-dioxolane-2,14'-3,5-dioxapentacyclo[10.8.0.02,6.02,9.013,18]icos-1(20)-ene]
SMILESCC1(C)O[C@@H]2CC[C@H]3CC[C@H]4C(=CC[C@H]5CCCC6(OCCO6)[C@@H]54)[C@]32O1
InChIInChI=1S/C22H32O4/c1-20(2)25-18-10-7-15-6-8-16-17(22(15,18)26-20)9-5-14-4-3-11-21(19(14)16)23-12-13-24-21/h9,14-16,18-19H,3-8,10-13H2,1-2H3/t14-,15-,16+,18-,19+,22-/m1/s1
InChIKeyBREADQRFKSRWRA-CTITXYIYSA-N
XLogP4.19
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2'R,6'R,9'R,12'R,13'S,18'R)-4',4'-dimethylspiro[1,3-dioxolane-2,14'-3,5-dioxapentacyclo[10.8.0.02,6.02,9.013,18]icos-1(20)-ene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'R,6'R,9'R,12'R,13'S,18'R)-4',4'-dimethylspiro[1,3-dioxolane-2,14'-3,5-dioxapentacyclo[10.8.0.02,6.02,9.013,18]icos-1(20)-ene]?
The IUPAC name of (2'R,6'R,9'R,12'R,13'S,18'R)-4',4'-dimethylspiro[1,3-dioxolane-2,14'-3,5-dioxapentacyclo[10.8.0.02,6.02,9.013,18]icos-1(20)-ene] (CID 101388555) is (2'R,6'R,9'R,12'R,13'S,18'R)-4',4'-dimethylspiro[1,3-dioxolane-2,14'-3,5-dioxapentacyclo[10.8.0.02,6.02,9.013,18]icos-1(20)-ene].
What is the SMILES notation for (2'R,6'R,9'R,12'R,13'S,18'R)-4',4'-dimethylspiro[1,3-dioxolane-2,14'-3,5-dioxapentacyclo[10.8.0.02,6.02,9.013,18]icos-1(20)-ene]?
The canonical SMILES for (2'R,6'R,9'R,12'R,13'S,18'R)-4',4'-dimethylspiro[1,3-dioxolane-2,14'-3,5-dioxapentacyclo[10.8.0.02,6.02,9.013,18]icos-1(20)-ene] is CC1(C)O[C@@H]2CC[C@H]3CC[C@H]4C(=CC[C@H]5CCCC6(OCCO6)[C@@H]54)[C@]32O1.
What is the InChIKey of (2'R,6'R,9'R,12'R,13'S,18'R)-4',4'-dimethylspiro[1,3-dioxolane-2,14'-3,5-dioxapentacyclo[10.8.0.02,6.02,9.013,18]icos-1(20)-ene]?
The InChIKey is BREADQRFKSRWRA-CTITXYIYSA-N. The full InChI is InChI=1S/C22H32O4/c1-20(2)25-18-10-7-15-6-8-16-17(22(15,18)26-20)9-5-14-4-3-11-21(19(14)16)23-12-13-24-21/h9,14-16,18-19H,3-8,10-13H2,1-2H3/t14-,15-,16+,18-,19+,22-/m1/s1.
What are the key properties of (2'R,6'R,9'R,12'R,13'S,18'R)-4',4'-dimethylspiro[1,3-dioxolane-2,14'-3,5-dioxapentacyclo[10.8.0.02,6.02,9.013,18]icos-1(20)-ene]?
(2'R,6'R,9'R,12'R,13'S,18'R)-4',4'-dimethylspiro[1,3-dioxolane-2,14'-3,5-dioxapentacyclo[10.8.0.02,6.02,9.013,18]icos-1(20)-ene] has a molecular weight of 360.49 g/mol, XLogP of 4.19, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,6'R,9'R,12'R,13'S,18'R)-4',4'-dimethylspiro[1,3-dioxolane-2,14'-3,5-dioxapentacyclo[10.8.0.02,6.02,9.013,18]icos-1(20)-ene] is sourced from PubChem (CID 101388555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).